AOMix-S Revision 2.34 (Copyright: S.I. Gorelsky, 2003-2007) This software is provided under written license and may be used, copied, transmitted and stored only in accord with that license. ******************************************************************** Use of the AOMix-S program should be acknowledged in publications as: 1. S.I.Gorelsky, AOMix program, http://www.sg-chem.net/ 2. S.I.Gorelsky, A.B.P.Lever, J.Organomet.Chem. 635, 187-196 (2001) ******************************************************************** This file was created on Thu Feb 15 19:46:07 2007 Calculations from Gaussian 98/03 %chk=bqdi Molecule: C6H12Cl2N4Ru Details: #P B3LYP/GEN SCF=TIGHT GUESS=NOSYMM STABLE POP=(FULL,NPA) IOP(3/33=1) Input files from AOMix, rev. 6.32 Population analysis: MPA 342 orbitals( 342 canonical) 77 alpha + 77 beta electrons Number of atoms: 25; every atom is a fragment. COMPOSITIONS (%) OF MOLECULAR ORBITALS Alpha MO: 1 2 3 4 5 6 7 8 9 10 HOMO-76 HOMO-75 HOMO-74 HOMO-73 HOMO-72 HOMO-71 HOMO-70 HOMO-69 HOMO-68 HOMO-67 Energy(eV):********-3036.25-2810.02-2810.00-2809.90-2761.14-2761.14 -539.58 -450.11 -450.08 Symmetry: a1 a1 a1 b1 b2 a1 b1 a1 a1 b1 ============================================================================================ ATOM# 1Ru: 100.00 100.00 100.00 100.00 100.00 0.01 0.00 100.03 100.01 100.00 s orbitals: 100.00 100.00 0.00 0.00 0.00 0.00 0.00 100.03 0.00 0.00 p orbitals: 0.00 0.00 100.00 100.00 100.00 0.00 0.00 0.00 100.01 100.00 -------------------------------------------------------------------------------------------- ATOM# 2Cl: 0.00 0.00 0.00 0.00 0.00 50.00 50.00 0.00 0.00 0.00 s orbitals: 0.00 0.00 0.00 0.00 0.00 50.00 50.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 3Cl: 0.00 0.00 0.00 0.00 0.00 50.00 50.00 0.00 0.00 0.00 s orbitals: 0.00 0.00 0.00 0.00 0.00 50.00 50.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 4N : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 ATOM# 5N : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 ATOM# 6H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 7H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 8H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 9H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 10H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 11H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 12N : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 ATOM# 13N : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 ATOM# 14H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 15H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 16C : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 ATOM# 17C : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 ATOM# 18C : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 19C : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 20C : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 21C : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 22H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 23H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 24H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 25H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 Alpha MO: 11 12 13 14 15 16 17 18 19 20 HOMO-66 HOMO-65 HOMO-64 HOMO-63 HOMO-62 HOMO-61 HOMO-60 HOMO-59 HOMO-58 HOMO-57 Energy(eV): -449.81 -390.63 -390.63 -390.38 -390.38 -284.98 -284.97 -284.81 -284.78 -284.74 Symmetry: b2 b2 a1 b2 a1 a1 b1 b2 a2 a1 ============================================================================================ ATOM# 1Ru: 99.99 -0.18 -0.04 -0.05 -0.03 100.01 100.00 100.01 100.00 100.01 s orbitals: 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 p orbitals: 99.99 -0.06 -0.06 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 d orbitals: 0.00 -0.12 0.01 -0.01 0.01 100.01 100.00 100.01 100.00 100.01 -------------------------------------------------------------------------------------------- ATOM# 2Cl: 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 3Cl: 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 4N : 0.00 50.13 50.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 s orbitals: 0.00 50.13 50.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 5N : 0.00 50.13 50.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 s orbitals: 0.00 50.13 50.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 6H : 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 s orbitals: 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 7H : 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 s orbitals: 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 8H : 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 s orbitals: 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 9H : 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 s orbitals: 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 10H : 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 s orbitals: 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 11H : 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 s orbitals: 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 12N : 0.01 0.00 0.00 50.13 50.13 0.00 0.00 -0.01 0.00 0.00 s orbitals: 0.00 0.00 0.00 50.13 50.13 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 13N : 0.01 0.00 0.00 50.13 50.13 0.00 0.00 -0.01 0.00 0.00 s orbitals: 0.00 0.00 0.00 50.13 50.13 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 14H : 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 ATOM# 15H : 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 16C : 0.00 0.00 0.00 -0.11 -0.10 0.00 0.00 0.00 0.00 0.00 s orbitals: 0.00 0.00 0.00 -0.06 -0.04 0.00 0.00 0.00 0.00 0.00 p orbitals: 0.00 0.00 0.00 -0.05 -0.06 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 17C : 0.00 0.00 0.00 -0.11 -0.10 0.00 0.00 0.00 0.00 0.00 s orbitals: 0.00 0.00 0.00 -0.06 -0.04 0.00 0.00 0.00 0.00 0.00 p orbitals: 0.00 0.00 0.00 -0.05 -0.06 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 18C : 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 19C : 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 20C : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 21C : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 22H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 23H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 24H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 25H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 Alpha MO: 21 22 23 24 25 26 27 28 29 30 HOMO-56 HOMO-55 HOMO-54 HOMO-53 HOMO-52 HOMO-51 HOMO-50 HOMO-49 HOMO-48 HOMO-47 Energy(eV): -278.26 -278.25 -277.30 -277.29 -277.28 -277.27 -255.23 -255.23 -194.29 -194.29 Symmetry: a1 b2 a1 b2 a1 b2 a1 b1 a1 b1 ============================================================================================ ATOM# 1Ru: -0.03 0.02 0.00 0.00 0.00 0.00 0.25 0.14 0.01 0.00 s orbitals: 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 p orbitals: -0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.13 0.00 0.00 d orbitals: -0.01 0.01 0.00 0.00 0.00 0.00 0.30 0.01 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 2Cl: 0.00 0.00 0.00 0.00 0.00 0.00 49.86 49.93 50.00 50.00 s orbitals: 0.00 0.00 0.00 0.00 0.00 0.00 49.86 49.93 0.00 0.00 p orbitals: 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50.00 50.00 -------------------------------------------------------------------------------------------- ATOM# 3Cl: 0.00 0.00 0.00 0.00 0.00 0.00 49.86 49.93 50.00 50.00 s orbitals: 0.00 0.00 0.00 0.00 0.00 0.00 49.86 49.93 0.00 0.00 p orbitals: 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50.00 50.00 -------------------------------------------------------------------------------------------- ATOM# 4N : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 5N : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 6H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 7H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 8H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 9H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 10H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 11H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 12N : 0.22 0.22 0.00 0.01 0.01 0.01 0.00 0.00 0.00 0.00 s orbitals: 0.12 0.14 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 p orbitals: 0.09 0.08 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 13N : 0.22 0.22 0.00 0.01 0.01 0.01 0.00 0.00 0.00 0.00 s orbitals: 0.12 0.14 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 p orbitals: 0.09 0.08 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 14H : 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ATOM# 15H : 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 16C : 49.89 50.09 0.09 0.23 -0.06 0.00 0.00 0.00 0.00 0.00 s orbitals: 49.82 50.37 0.03 -0.05 -0.06 -0.04 0.00 0.00 0.00 0.00 p orbitals: 0.07 -0.28 0.06 0.28 0.00 0.05 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 17C : 49.89 50.09 0.09 0.23 -0.06 0.00 0.00 0.00 0.00 0.00 s orbitals: 49.82 50.37 0.03 -0.05 -0.06 -0.04 0.00 0.00 0.00 0.00 p orbitals: 0.07 -0.28 0.06 0.28 0.00 0.05 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 18C : -0.11 -0.39 11.93 25.87 38.08 23.87 0.00 0.00 0.00 0.00 s orbitals: -0.09 -0.35 11.92 25.82 38.08 23.89 0.00 0.00 0.00 0.00 p orbitals: -0.03 -0.04 0.01 0.04 0.00 -0.02 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 19C : -0.11 -0.39 11.93 25.87 38.08 23.87 0.00 0.00 0.00 0.00 s orbitals: -0.09 -0.35 11.92 25.82 38.08 23.89 0.00 0.00 0.00 0.00 p orbitals: -0.03 -0.04 0.01 0.04 0.00 -0.02 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 20C : 0.02 0.08 37.99 23.89 11.98 26.12 0.00 0.00 0.00 0.00 s orbitals: 0.02 0.05 37.97 23.95 12.00 26.16 0.00 0.00 0.00 0.00 p orbitals: 0.00 0.03 0.02 -0.06 -0.02 -0.04 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 21C : 0.02 0.08 37.99 23.89 11.98 26.12 0.00 0.00 0.00 0.00 s orbitals: 0.02 0.05 37.97 23.95 12.00 26.16 0.00 0.00 0.00 0.00 p orbitals: 0.00 0.03 0.02 -0.06 -0.02 -0.04 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 22H : -0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 s orbitals: -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 23H : -0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 s orbitals: -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 24H : 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 s orbitals: 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 25H : 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 s orbitals: 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- Alpha MO: 31 32 33 34 35 36 37 38 39 40 HOMO-46 HOMO-45 HOMO-44 HOMO-43 HOMO-42 HOMO-41 HOMO-40 HOMO-39 HOMO-38 HOMO-37 Energy(eV): -194.17 -194.17 -194.15 -194.15 -75.35 -48.31 -48.17 -47.74 -26.04 -24.76 Symmetry: a1 b1 a2 b2 a1 a1 b1 b2 a1 a1 ============================================================================================ ATOM# 1Ru: 0.00 0.00 0.00 0.00 99.39 99.94 99.78 100.09 3.34 2.92 s orbitals: 0.00 0.00 0.00 0.00 99.39 0.00 0.00 0.00 1.74 1.92 p orbitals: 0.00 0.00 0.00 0.00 0.00 99.94 99.78 100.09 0.64 0.33 d orbitals: 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.97 0.67 -------------------------------------------------------------------------------------------- ATOM# 2Cl: 50.00 50.00 50.00 50.00 0.02 0.00 0.09 0.00 0.01 0.10 s orbitals: 0.00 0.00 0.00 0.00 0.01 0.00 0.04 0.00 0.01 0.10 p orbitals: 50.00 50.00 50.00 50.00 0.01 0.00 0.04 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 3Cl: 50.00 50.00 50.00 50.00 0.02 0.00 0.09 0.00 0.01 0.10 s orbitals: 0.00 0.00 0.00 0.00 0.01 0.00 0.04 0.00 0.01 0.10 p orbitals: 50.00 50.00 50.00 50.00 0.01 0.00 0.04 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 4N : 0.00 0.00 0.00 0.00 0.15 0.01 0.01 -0.04 0.05 34.86 s orbitals: 0.00 0.00 0.00 0.00 0.07 0.00 0.00 -0.03 0.06 34.16 p orbitals: 0.00 0.00 0.00 0.00 0.07 0.00 0.01 -0.01 -0.01 0.70 -------------------------------------------------------------------------------------------- ATOM# 5N : 0.00 0.00 0.00 0.00 0.15 0.01 0.01 -0.04 0.05 34.86 s orbitals: 0.00 0.00 0.00 0.00 0.07 0.00 0.00 -0.03 0.06 34.16 p orbitals: 0.00 0.00 0.00 0.00 0.07 0.00 0.01 -0.01 -0.01 0.70 -------------------------------------------------------------------------------------------- ATOM# 6H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4.63 s orbitals: 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4.30 p orbitals: 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.33 -------------------------------------------------------------------------------------------- ATOM# 7H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4.63 s orbitals: 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4.30 p orbitals: 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.33 -------------------------------------------------------------------------------------------- ATOM# 8H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 4.40 s orbitals: 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 4.08 p orbitals: 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.32 -------------------------------------------------------------------------------------------- ATOM# 9H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 4.40 s orbitals: 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 4.08 p orbitals: 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.32 -------------------------------------------------------------------------------------------- ATOM# 10H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 4.40 s orbitals: 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 4.08 p orbitals: 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.32 -------------------------------------------------------------------------------------------- ATOM# 11H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 4.40 s orbitals: 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 4.08 p orbitals: 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.32 -------------------------------------------------------------------------------------------- ATOM# 12N : 0.00 0.00 0.00 0.00 0.12 -0.03 0.01 -0.02 22.46 -0.03 s orbitals: 0.00 0.00 0.00 0.00 0.02 0.01 0.00 0.01 20.43 0.03 p orbitals: 0.00 0.00 0.00 0.00 0.10 -0.05 0.01 -0.03 1.96 -0.06 d orbitals: 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.07 0.00 -------------------------------------------------------------------------------------------- ATOM# 13N : 0.00 0.00 0.00 0.00 0.12 -0.03 0.01 -0.02 22.46 -0.03 s orbitals: 0.00 0.00 0.00 0.00 0.02 0.01 0.00 0.01 20.43 0.03 p orbitals: 0.00 0.00 0.00 0.00 0.10 -0.05 0.01 -0.03 1.96 -0.06 d orbitals: 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.07 0.00 -------------------------------------------------------------------------------------------- ATOM# 14H : 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2.14 -0.01 s orbitals: 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 1.97 -0.01 p orbitals: 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.17 0.00 -------------------------------------------------------------------------------------------- ATOM# 15H : 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2.14 -0.01 s orbitals: 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 1.97 -0.01 p orbitals: 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.17 0.00 -------------------------------------------------------------------------------------------- ATOM# 16C : 0.00 0.00 0.00 0.00 0.01 0.04 0.00 0.01 22.10 0.18 s orbitals: 0.00 0.00 0.00 0.00 0.03 -0.08 0.00 0.03 21.38 0.17 p orbitals: 0.00 0.00 0.00 0.00 -0.02 0.12 0.00 -0.02 0.56 0.01 d orbitals: 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.16 0.00 -------------------------------------------------------------------------------------------- ATOM# 17C : 0.00 0.00 0.00 0.00 0.01 0.04 0.00 0.01 22.10 0.18 s orbitals: 0.00 0.00 0.00 0.00 0.03 -0.08 0.00 0.03 21.38 0.17 p orbitals: 0.00 0.00 0.00 0.00 -0.02 0.12 0.00 -0.02 0.56 0.01 d orbitals: 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.16 0.00 -------------------------------------------------------------------------------------------- ATOM# 18C : 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 0.49 -0.04 s orbitals: 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.65 -0.03 p orbitals: 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.18 -0.02 d orbitals: 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -------------------------------------------------------------------------------------------- ATOM# 19C : 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 0.49 -0.04 s orbitals: 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.65 -0.03 p orbitals: 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.18 -0.02 d orbitals: 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -------------------------------------------------------------------------------------------- ATOM# 20C : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.92 0.04 s orbitals: 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.66 0.03 p orbitals: 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.25 0.01 -------------------------------------------------------------------------------------------- ATOM# 21C : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.92 0.04 s orbitals: 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.66 0.03 p orbitals: 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.25 0.01 -------------------------------------------------------------------------------------------- ATOM# 22H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.00 s orbitals: 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.00 -------------------------------------------------------------------------------------------- ATOM# 23H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.00 s orbitals: 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.00 -------------------------------------------------------------------------------------------- ATOM# 24H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 s orbitals: 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -------------------------------------------------------------------------------------------- ATOM# 25H : 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 s orbitals: 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -------------------------------------------------------------------------------------------- Alpha MO: 41 42 43 44 45 46 47 48 49 50 HOMO-36 HOMO-35 HOMO-34 HOMO-33 HOMO-32 HOMO-31 HOMO-30 HOMO-29 HOMO-28 HOMO-27 Energy(eV): -24.67 -24.51 -23.00 -20.53 -19.87 -19.75 -19.44 -17.42 -16.30 -14.88 Symmetry: b2 b2 a1 b2 a1 b1 a1 a1 b2 a1 ============================================================================================ ATOM# 1Ru: 1.47 0.41 0.36 0.26 5.56 3.17 0.63 0.27 1.08 1.00 s orbitals: 0.00 0.00 0.24 0.00 4.24 0.00 0.25 -0.03 0.00 0.03 p orbitals: 0.67 -0.32 0.04 -0.01 0.28 2.83 0.10 -0.11 -0.02 0.04 d orbitals: 0.80 0.73 0.09 0.27 1.03 0.34 0.28 0.41 1.10 0.93 -------------------------------------------------------------------------------------------- ATOM# 2Cl: 0.00 0.00 0.00 0.00 47.21 48.18 0.36 0.00 0.00 0.00 s orbitals: 0.00 0.00 0.00 0.00 47.07 48.09 0.36 0.00 0.00 0.00 p orbitals: 0.00 0.00 0.00 0.00 0.13 0.08 0.00 0.00 0.00 0.00 d orbitals: 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 3Cl: 0.00 0.00 0.00 0.00 47.21 48.18 0.36 0.00 0.00 0.00 s orbitals: 0.00 0.00 0.00 0.00 47.07 48.09 0.36 0.00 0.00 0.00 p orbitals: 0.00 0.00 0.00 0.00 0.13 0.08 0.00 0.00 0.00 0.00 d orbitals: 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 4N : 35.46 0.33 0.02 0.01 -0.20 0.07 0.01 0.03 0.10 1.21 s orbitals: 34.66 0.32 0.02 0.00 -0.09 0.00 0.00 0.00 0.02 0.00 p orbitals: 0.79 0.01 0.00 0.00 -0.11 0.07 0.01 0.02 0.08 1.21 -------------------------------------------------------------------------------------------- ATOM# 5N : 35.46 0.33 0.02 0.01 -0.20 0.07 0.01 0.03 0.10 1.21 s orbitals: 34.66 0.32 0.02 0.00 -0.09 0.00 0.00 0.00 0.02 0.00 p orbitals: 0.79 0.01 0.00 0.00 -0.11 0.07 0.01 0.02 0.08 1.21 -------------------------------------------------------------------------------------------- ATOM# 6H : 4.80 0.06 0.00 0.00 0.01 0.00 0.00 0.02 0.04 0.52 s orbitals: 4.46 0.06 0.00 0.00 0.01 0.00 0.00 0.02 0.04 0.51 p orbitals: 0.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -------------------------------------------------------------------------------------------- ATOM# 7H : 4.80 0.06 0.00 0.00 0.01 0.00 0.00 0.02 0.04 0.52 s orbitals: 4.46 0.06 0.00 0.00 0.01 0.00 0.00 0.02 0.04 0.51 p orbitals: 0.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -------------------------------------------------------------------------------------------- ATOM# 8H : 4.32 0.03 0.00 0.00 -0.01 0.09 0.00 0.00 0.00 0.12 s orbitals: 4.00 0.03 0.00 0.00 -0.02 0.08 0.00 0.00 0.00 0.11 p orbitals: 0.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -------------------------------------------------------------------------------------------- ATOM# 9H : 4.32 0.03 0.00 0.00 -0.01 0.09 0.00 0.00 0.00 0.12 s orbitals: 4.00 0.03 0.00 0.00 -0.02 0.08 0.00 0.00 0.00 0.11 p orbitals: 0.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -------------------------------------------------------------------------------------------- ATOM# 10H : 4.32 0.03 0.00 0.00 -0.01 0.09 0.00 0.00 0.00 0.12 s orbitals: 4.00 0.03 0.00 0.00 -0.02 0.08 0.00 0.00 0.00 0.11 p orbitals: 0.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -------------------------------------------------------------------------------------------- ATOM# 11H : 4.32 0.03 0.00 0.00 -0.01 0.09 0.00 0.00 0.00 0.12 s orbitals: 4.00 0.03 0.00 0.00 -0.02 0.08 0.00 0.00 0.00 0.11 p orbitals: 0.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -------------------------------------------------------------------------------------------- ATOM# 12N : 0.21 28.88 4.45 2.77 -0.12 -0.01 8.99 8.88 8.50 8.92 s orbitals: 0.23 27.48 4.33 2.66 0.02 0.00 6.43 0.42 2.92 0.20 p orbitals: -0.02 1.34 0.11 0.10 -0.14 -0.01 2.53 8.41 5.52 8.68 d orbitals: 0.00 0.06 0.01 0.01 0.00 0.00 0.02 0.04 0.07 0.04 -------------------------------------------------------------------------------------------- ATOM# 13N : 0.21 28.88 4.45 2.77 -0.12 -0.01 8.99 8.88 8.50 8.92 s orbitals: 0.23 27.48 4.33 2.66 0.02 0.00 6.43 0.42 2.92 0.20 p orbitals: -0.02 1.34 0.11 0.10 -0.14 -0.01 2.53 8.41 5.52 8.68 d orbitals: 0.00 0.06 0.01 0.01 0.00 0.00 0.02 0.04 0.07 0.04 -------------------------------------------------------------------------------------------- ATOM# 14H : 0.03 4.31 0.70 0.53 -0.01 0.00 3.24 3.29 2.58 3.19 s orbitals: 0.02 4.01 0.66 0.49 -0.01 0.00 3.10 3.21 2.48 3.12 p orbitals: 0.00 0.30 0.05 0.03 0.00 0.00 0.14 0.08 0.10 0.07 -------------------------------------------------------------------------------------------- ATOM# 15H : 0.03 4.31 0.70 0.53 -0.01 0.00 3.24 3.29 2.58 3.19 s orbitals: 0.02 4.01 0.66 0.49 -0.01 0.00 3.10 3.21 2.48 3.12 p orbitals: 0.00 0.30 0.05 0.03 0.00 0.00 0.14 0.08 0.10 0.07 -------------------------------------------------------------------------------------------- ATOM# 16C : 0.13 14.95 4.91 4.05 0.24 0.01 16.85 11.90 9.60 6.88 s orbitals: 0.01 5.81 0.40 1.03 0.13 0.00 11.63 1.27 6.62 0.13 p orbitals: 0.12 8.92 4.49 2.90 0.10 0.01 5.11 10.63 2.90 6.71 d orbitals: 0.00 0.22 0.01 0.11 0.00 0.00 0.11 0.01 0.07 0.04 -------------------------------------------------------------------------------------------- ATOM# 17C : 0.13 14.95 4.91 4.05 0.24 0.01 16.85 11.90 9.60 6.88 s orbitals: 0.01 5.81 0.40 1.03 0.13 0.00 11.63 1.27 6.62 0.13 p orbitals: 0.12 8.92 4.49 2.90 0.10 0.01 5.11 10.63 2.90 6.71 d orbitals: 0.00 0.22 0.01 0.11 0.00 0.00 0.11 0.01 0.07 0.04 -------------------------------------------------------------------------------------------- ATOM# 18C : -0.01 0.89 15.26 26.81 -0.01 0.00 4.43 12.26 11.86 13.13 s orbitals: 0.01 1.15 13.60 26.36 0.00 0.00 1.02 9.13 0.54 1.99 p orbitals: -0.01 -0.28 1.59 0.37 -0.01 0.00 3.31 3.11 11.23 11.13 d orbitals: 0.00 0.02 0.07 0.09 0.00 0.00 0.11 0.02 0.09 0.01 -------------------------------------------------------------------------------------------- ATOM# 19C : -0.01 0.89 15.26 26.81 -0.01 0.00 4.43 12.26 11.86 13.13 s orbitals: 0.01 1.15 13.60 26.36 0.00 0.00 1.02 9.13 0.54 1.99 p orbitals: -0.01 -0.28 1.59 0.37 -0.01 0.00 3.31 3.11 11.23 11.13 d orbitals: 0.00 0.02 0.07 0.09 0.00 0.00 0.11 0.02 0.09 0.01 -------------------------------------------------------------------------------------------- ATOM# 20C : -0.01 0.04 22.91 11.78 0.11 0.00 13.61 8.79 12.27 7.50 s orbitals: 0.00 0.06 21.40 7.68 0.10 0.00 11.83 3.01 9.12 0.06 p orbitals: 0.00 -0.02 1.40 3.97 0.02 0.00 1.70 5.73 3.12 7.41 d orbitals: 0.00 0.00 0.11 0.13 0.00 0.00 0.08 0.04 0.02 0.02 -------------------------------------------------------------------------------------------- ATOM# 21C : -0.01 0.04 22.91 11.78 0.11 0.00 13.61 8.79 12.27 7.50 s orbitals: 0.00 0.06 21.40 7.68 0.10 0.00 11.83 3.01 9.12 0.06 p orbitals: 0.00 -0.02 1.40 3.97 0.02 0.00 1.70 5.73 3.12 7.41 d orbitals: 0.00 0.00 0.11 0.13 0.00 0.00 0.08 0.04 0.02 0.02 -------------------------------------------------------------------------------------------- ATOM# 22H : 0.00 0.25 0.50 2.92 0.00 0.00 0.05 3.60 0.15 6.41 s orbitals: 0.00 0.24 0.47 2.78 0.00 0.00 0.04 3.47 0.11 6.27 p orbitals: 0.00 0.01 0.04 0.15 0.00 0.00 0.01 0.13 0.04 0.14 -------------------------------------------------------------------------------------------- ATOM# 23H : 0.00 0.25 0.50 2.92 0.00 0.00 0.05 3.60 0.15 6.41 s orbitals: 0.00 0.24 0.47 2.78 0.00 0.00 0.04 3.47 0.11 6.27 p orbitals: 0.00 0.01 0.04 0.15 0.00 0.00 0.01 0.13 0.04 0.14 -------------------------------------------------------------------------------------------- ATOM# 24H : 0.00 0.02 1.06 1.00 0.01 0.00 2.15 1.10 4.35 1.51 s orbitals: 0.00 0.01 0.98 0.94 0.01 0.00 2.05 1.04 4.22 1.47 p orbitals: 0.00 0.00 0.08 0.06 0.00 0.00 0.10 0.05 0.13 0.04 -------------------------------------------------------------------------------------------- ATOM# 25H : 0.00 0.02 1.06 1.00 0.01 0.00 2.15 1.10 4.35 1.51 s orbitals: 0.00 0.01 0.98 0.94 0.01 0.00 2.05 1.04 4.22 1.47 p orbitals: 0.00 0.00 0.08 0.06 0.00 0.00 0.10 0.05 0.13 0.04 -------------------------------------------------------------------------------------------- Alpha MO: 51 52 53 54 55 56 57 58 59 60 HOMO-26 HOMO-25 HOMO-24 HOMO-23 HOMO-22 HOMO-21 HOMO-20 HOMO-19 HOMO-18 HOMO-17 Energy(eV): -14.22 -14.22 -14.20 -14.13 -13.83 -13.63 -12.31 -12.28 -11.66 -11.57 Symmetry: b2 b1 a1 a2 b2 a1 b2 a1 b2 b1 ============================================================================================ ATOM# 1Ru: -0.02 0.69 0.19 0.69 -0.15 2.96 0.29 2.22 17.40 3.27 s orbitals: 0.00 0.00 0.00 0.00 0.00 1.38 0.00 1.01 0.00 0.00 p orbitals: -0.05 -0.23 -0.37 0.00 -0.19 -0.13 0.00 -0.03 0.07 0.15 d orbitals: 0.03 0.92 0.56 0.69 0.04 1.71 0.29 1.24 17.33 3.12 -------------------------------------------------------------------------------------------- ATOM# 2Cl: 0.00 0.88 0.11 0.31 0.00 0.03 0.00 0.03 0.00 0.27 s orbitals: 0.00 0.39 0.02 0.00 0.00 0.01 0.00 0.01 0.00 0.01 p orbitals: 0.00 0.49 0.09 0.30 0.00 0.02 0.00 0.03 0.00 0.25 d orbitals: 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 3Cl: 0.00 0.88 0.11 0.31 0.00 0.03 0.00 0.03 0.00 0.27 s orbitals: 0.00 0.39 0.02 0.00 0.00 0.01 0.00 0.01 0.00 0.01 p orbitals: 0.00 0.49 0.09 0.30 0.00 0.02 0.00 0.03 0.00 0.25 d orbitals: 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 4N : 4.85 29.82 29.44 30.52 25.69 0.19 0.08 0.83 4.08 0.04 s orbitals: 0.00 0.00 0.03 0.00 0.01 -0.06 0.00 -0.05 0.14 0.00 p orbitals: 4.82 29.66 29.26 30.36 25.53 0.26 0.08 0.88 3.94 0.04 d orbitals: 0.03 0.16 0.15 0.16 0.16 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 5N : 4.85 29.82 29.44 30.52 25.69 0.19 0.08 0.83 4.08 0.04 s orbitals: 0.00 0.00 0.03 0.00 0.01 -0.06 0.00 -0.05 0.14 0.00 p orbitals: 4.82 29.66 29.26 30.36 25.53 0.26 0.08 0.88 3.94 0.04 d orbitals: 0.03 0.16 0.15 0.16 0.16 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 6H : 2.10 0.16 11.94 0.17 10.92 0.02 0.01 0.12 0.06 0.00 s orbitals: 2.07 0.00 11.77 0.00 10.77 0.02 0.01 0.11 0.04 0.00 p orbitals: 0.03 0.16 0.17 0.17 0.15 0.00 0.00 0.01 0.02 0.00 -------------------------------------------------------------------------------------------- ATOM# 7H : 2.10 0.16 11.94 0.17 10.92 0.02 0.01 0.12 0.06 0.00 s orbitals: 2.07 0.00 11.77 0.00 10.77 0.02 0.01 0.11 0.04 0.00 p orbitals: 0.03 0.16 0.17 0.17 0.15 0.00 0.00 0.01 0.02 0.00 -------------------------------------------------------------------------------------------- ATOM# 8H : 0.51 9.39 2.87 9.32 2.67 0.00 0.00 0.01 0.16 0.01 s orbitals: 0.48 9.21 2.70 9.14 2.53 0.00 0.00 0.00 0.14 0.01 p orbitals: 0.03 0.18 0.16 0.18 0.15 0.00 0.00 0.01 0.03 0.00 -------------------------------------------------------------------------------------------- ATOM# 9H : 0.51 9.39 2.87 9.32 2.67 0.00 0.00 0.01 0.16 0.01 s orbitals: 0.48 9.21 2.70 9.14 2.53 0.00 0.00 0.00 0.14 0.01 p orbitals: 0.03 0.18 0.16 0.18 0.15 0.00 0.00 0.01 0.03 0.00 -------------------------------------------------------------------------------------------- ATOM# 10H : 0.51 9.39 2.87 9.32 2.67 0.00 0.00 0.01 0.16 0.01 s orbitals: 0.48 9.21 2.70 9.14 2.53 0.00 0.00 0.00 0.14 0.01 p orbitals: 0.03 0.18 0.16 0.18 0.15 0.00 0.00 0.01 0.03 0.00 -------------------------------------------------------------------------------------------- ATOM# 11H : 0.51 9.39 2.87 9.32 2.67 0.00 0.00 0.01 0.16 0.01 s orbitals: 0.48 9.21 2.70 9.14 2.53 0.00 0.00 0.00 0.14 0.01 p orbitals: 0.03 0.18 0.16 0.18 0.15 0.00 0.00 0.01 0.03 0.00 -------------------------------------------------------------------------------------------- ATOM# 12N : 16.73 0.01 0.57 0.02 3.56 8.70 1.99 9.89 15.36 14.69 s orbitals: 0.07 0.00 0.03 0.00 0.07 1.50 0.02 -0.24 1.83 0.00 p orbitals: 16.53 0.01 0.53 0.02 3.46 7.16 1.96 10.05 13.52 14.61 d orbitals: 0.12 0.00 0.00 0.00 0.03 0.03 0.01 0.08 0.01 0.08 -------------------------------------------------------------------------------------------- ATOM# 13N : 16.73 0.01 0.57 0.02 3.56 8.70 1.99 9.89 15.36 14.69 s orbitals: 0.07 0.00 0.03 0.00 0.07 1.50 0.02 -0.24 1.83 0.00 p orbitals: 16.53 0.01 0.53 0.02 3.46 7.16 1.96 10.05 13.52 14.61 d orbitals: 0.12 0.00 0.00 0.00 0.03 0.03 0.01 0.08 0.01 0.08 -------------------------------------------------------------------------------------------- ATOM# 14H : 6.85 0.00 0.16 0.00 1.61 0.09 0.58 1.89 2.12 0.08 s orbitals: 6.75 0.00 0.15 0.00 1.58 0.04 0.57 1.81 2.06 0.00 p orbitals: 0.10 0.00 0.00 0.00 0.03 0.04 0.01 0.08 0.06 0.08 -------------------------------------------------------------------------------------------- ATOM# 15H : 6.85 0.00 0.16 0.00 1.61 0.09 0.58 1.89 2.12 0.08 s orbitals: 6.75 0.00 0.15 0.00 1.58 0.04 0.57 1.81 2.06 0.00 p orbitals: 0.10 0.00 0.00 0.00 0.03 0.04 0.01 0.08 0.06 0.08 -------------------------------------------------------------------------------------------- ATOM# 16C : 6.64 0.00 0.33 0.00 1.17 5.90 5.03 15.35 1.91 22.30 s orbitals: 0.77 0.00 0.01 0.00 0.41 1.55 1.15 1.27 -0.08 0.00 p orbitals: 5.65 0.00 0.32 0.00 0.72 4.32 3.82 13.87 1.87 22.28 d orbitals: 0.22 0.00 0.00 0.00 0.04 0.03 0.06 0.21 0.12 0.03 -------------------------------------------------------------------------------------------- ATOM# 17C : 6.64 0.00 0.33 0.00 1.17 5.90 5.03 15.35 1.91 22.30 s orbitals: 0.77 0.00 0.01 0.00 0.41 1.55 1.15 1.27 -0.08 0.00 p orbitals: 5.65 0.00 0.32 0.00 0.72 4.32 3.82 13.87 1.87 22.28 d orbitals: 0.22 0.00 0.00 0.00 0.04 0.03 0.06 0.21 0.12 0.03 -------------------------------------------------------------------------------------------- ATOM# 18C : 3.38 0.00 0.67 0.00 0.56 11.70 23.17 0.97 2.86 7.25 s orbitals: 1.34 0.00 0.03 0.00 0.07 0.53 -0.95 -0.02 0.66 0.00 p orbitals: 1.99 0.00 0.64 0.00 0.48 11.07 23.99 0.89 2.17 7.19 d orbitals: 0.05 0.00 0.00 0.00 0.01 0.10 0.13 0.10 0.03 0.06 -------------------------------------------------------------------------------------------- ATOM# 19C : 3.38 0.00 0.67 0.00 0.56 11.70 23.17 0.97 2.86 7.25 s orbitals: 1.34 0.00 0.03 0.00 0.07 0.53 -0.95 -0.02 0.66 0.00 p orbitals: 1.99 0.00 0.64 0.00 0.48 11.07 23.99 0.89 2.17 7.19 d orbitals: 0.05 0.00 0.00 0.00 0.01 0.10 0.13 0.10 0.03 0.06 -------------------------------------------------------------------------------------------- ATOM# 20C : 4.19 0.00 0.55 0.00 0.50 17.85 2.49 13.08 7.82 3.68 s orbitals: 2.28 0.00 -0.01 0.00 0.24 0.44 0.93 -0.44 0.84 0.00 p orbitals: 1.88 0.00 0.56 0.00 0.25 17.39 1.44 13.47 6.80 3.64 d orbitals: 0.03 0.00 0.00 0.00 0.01 0.02 0.13 0.05 0.18 0.03 -------------------------------------------------------------------------------------------- ATOM# 21C : 4.19 0.00 0.55 0.00 0.50 17.85 2.49 13.08 7.82 3.68 s orbitals: 2.28 0.00 -0.01 0.00 0.24 0.44 0.93 -0.44 0.84 0.00 p orbitals: 1.88 0.00 0.56 0.00 0.25 17.39 1.44 13.47 6.80 3.64 d orbitals: 0.03 0.00 0.00 0.00 0.01 0.02 0.13 0.05 0.18 0.03 -------------------------------------------------------------------------------------------- ATOM# 22H : 1.74 0.00 0.27 0.00 0.37 0.15 16.47 0.35 0.09 0.03 s orbitals: 1.70 0.00 0.27 0.00 0.37 0.11 16.28 0.35 0.08 0.00 p orbitals: 0.04 0.00 0.01 0.00 0.01 0.04 0.18 0.00 0.01 0.03 -------------------------------------------------------------------------------------------- ATOM# 23H : 1.74 0.00 0.27 0.00 0.37 0.15 16.47 0.35 0.09 0.03 s orbitals: 1.70 0.00 0.27 0.00 0.37 0.11 16.28 0.35 0.08 0.00 p orbitals: 0.04 0.00 0.01 0.00 0.01 0.04 0.18 0.00 0.01 0.03 -------------------------------------------------------------------------------------------- ATOM# 24H : 2.52 0.00 0.13 0.00 0.33 3.89 0.04 6.37 6.67 0.01 s orbitals: 2.47 0.00 0.13 0.00 0.33 3.79 0.04 6.30 6.60 0.00 p orbitals: 0.05 0.00 0.00 0.00 0.01 0.10 0.00 0.06 0.07 0.01 -------------------------------------------------------------------------------------------- ATOM# 25H : 2.52 0.00 0.13 0.00 0.33 3.89 0.04 6.37 6.67 0.01 s orbitals: 2.47 0.00 0.13 0.00 0.33 3.79 0.04 6.30 6.60 0.00 p orbitals: 0.05 0.00 0.00 0.00 0.01 0.10 0.00 0.06 0.07 0.01 -------------------------------------------------------------------------------------------- Alpha MO: 61 62 63 64 65 66 67 68 69 70 HOMO-16 HOMO-15 HOMO-14 HOMO-13 HOMO-12 HOMO-11 HOMO-10 HOMO-9 HOMO-8 HOMO-7 Energy(eV): -11.05 -10.49 -10.01 -9.35 -9.32 -9.27 -9.19 -8.81 -7.79 -7.66 Symmetry: a1 b2 a1 a2 b2 a1 b1 a1 b1 a2 ============================================================================================ ATOM# 1Ru: 14.47 12.18 2.64 10.14 1.86 9.55 8.70 23.34 22.27 26.98 s orbitals: 6.81 0.00 1.25 0.00 0.00 0.23 0.00 6.42 0.00 0.00 p orbitals: 0.06 0.00 0.71 0.00 1.61 1.13 0.07 -0.06 1.66 0.00 d orbitals: 7.60 12.18 0.68 10.14 0.25 8.19 8.63 16.98 20.61 26.98 -------------------------------------------------------------------------------------------- ATOM# 2Cl: 0.21 0.15 0.90 1.69 1.62 6.66 1.39 30.02 35.50 21.85 s orbitals: 0.03 0.00 0.03 0.00 0.00 0.20 0.01 0.57 0.23 0.00 p orbitals: 0.18 0.14 0.86 1.67 1.60 6.43 1.37 29.34 35.20 21.81 d orbitals: 0.00 0.00 0.01 0.02 0.01 0.03 0.01 0.11 0.07 0.05 -------------------------------------------------------------------------------------------- ATOM# 3Cl: 0.21 0.15 0.90 1.69 1.62 6.66 1.39 30.02 35.50 21.85 s orbitals: 0.03 0.00 0.03 0.00 0.00 0.20 0.01 0.57 0.23 0.00 p orbitals: 0.18 0.14 0.86 1.67 1.60 6.43 1.37 29.34 35.20 21.81 d orbitals: 0.00 0.00 0.01 0.02 0.01 0.03 0.01 0.11 0.07 0.05 -------------------------------------------------------------------------------------------- ATOM# 4N : 10.97 13.14 17.55 0.11 22.60 9.11 0.06 1.90 0.32 0.30 s orbitals: 0.28 0.71 1.04 0.00 1.64 0.63 0.00 -0.03 0.00 0.00 p orbitals: 10.69 12.43 16.51 0.10 20.95 8.48 0.05 1.92 0.28 0.28 d orbitals: 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.03 0.02 -------------------------------------------------------------------------------------------- ATOM# 5N : 10.97 13.14 17.55 0.11 22.60 9.11 0.06 1.90 0.32 0.30 s orbitals: 0.28 0.71 1.04 0.00 1.64 0.63 0.00 -0.03 0.00 0.00 p orbitals: 10.69 12.43 16.51 0.10 20.95 8.48 0.05 1.92 0.28 0.28 d orbitals: 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.03 0.02 -------------------------------------------------------------------------------------------- ATOM# 6H : 0.13 0.30 0.20 0.00 0.62 0.12 0.00 0.08 0.01 0.00 s orbitals: 0.06 0.23 0.10 0.00 0.48 0.07 0.00 0.07 0.00 0.00 p orbitals: 0.07 0.07 0.09 0.00 0.14 0.05 0.00 0.01 0.01 0.00 -------------------------------------------------------------------------------------------- ATOM# 7H : 0.13 0.30 0.20 0.00 0.62 0.12 0.00 0.08 0.01 0.00 s orbitals: 0.06 0.23 0.10 0.00 0.48 0.07 0.00 0.07 0.00 0.00 p orbitals: 0.07 0.07 0.09 0.00 0.14 0.05 0.00 0.01 0.01 0.00 -------------------------------------------------------------------------------------------- ATOM# 8H : 0.29 0.35 0.45 0.06 0.34 0.16 0.01 0.07 0.11 0.15 s orbitals: 0.22 0.28 0.35 0.06 0.23 0.10 0.01 0.06 0.09 0.15 p orbitals: 0.07 0.07 0.10 0.00 0.11 0.05 0.00 0.01 0.01 0.01 -------------------------------------------------------------------------------------------- ATOM# 9H : 0.29 0.35 0.45 0.06 0.34 0.16 0.01 0.07 0.11 0.15 s orbitals: 0.22 0.28 0.35 0.06 0.23 0.10 0.01 0.06 0.09 0.15 p orbitals: 0.07 0.07 0.10 0.00 0.11 0.05 0.00 0.01 0.01 0.01 -------------------------------------------------------------------------------------------- ATOM# 10H : 0.29 0.35 0.45 0.06 0.34 0.16 0.01 0.07 0.11 0.15 s orbitals: 0.22 0.28 0.35 0.06 0.23 0.10 0.01 0.06 0.09 0.15 p orbitals: 0.07 0.07 0.10 0.00 0.11 0.05 0.00 0.01 0.01 0.01 -------------------------------------------------------------------------------------------- ATOM# 11H : 0.29 0.35 0.45 0.06 0.34 0.16 0.01 0.07 0.11 0.15 s orbitals: 0.22 0.28 0.35 0.06 0.23 0.10 0.01 0.06 0.09 0.15 p orbitals: 0.07 0.07 0.10 0.00 0.11 0.05 0.00 0.01 0.01 0.01 -------------------------------------------------------------------------------------------- ATOM# 12N : 10.03 2.44 2.12 26.10 15.09 10.45 9.27 2.59 0.35 0.03 s orbitals: 0.52 0.02 0.11 0.00 1.54 1.55 0.00 0.12 0.00 0.00 p orbitals: 9.49 2.41 1.96 26.05 13.54 8.87 9.26 2.47 0.34 -0.01 d orbitals: 0.01 0.02 0.05 0.04 0.01 0.04 0.01 0.01 0.01 0.04 -------------------------------------------------------------------------------------------- ATOM# 13N : 10.03 2.44 2.12 26.10 15.09 10.45 9.27 2.59 0.35 0.03 s orbitals: 0.52 0.02 0.11 0.00 1.54 1.55 0.00 0.12 0.00 0.00 p orbitals: 9.49 2.41 1.96 26.05 13.54 8.87 9.26 2.47 0.34 -0.01 d orbitals: 0.01 0.02 0.05 0.04 0.01 0.04 0.01 0.01 0.01 0.04 -------------------------------------------------------------------------------------------- ATOM# 14H : 0.91 0.00 0.47 0.20 1.12 1.72 0.05 0.41 0.00 0.00 s orbitals: 0.87 -0.01 0.46 0.00 1.04 1.69 0.00 0.40 0.00 0.00 p orbitals: 0.04 0.01 0.01 0.20 0.08 0.02 0.05 0.01 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 15H : 0.91 0.00 0.47 0.20 1.12 1.72 0.05 0.41 0.00 0.00 s orbitals: 0.87 -0.01 0.46 0.00 1.04 1.69 0.00 0.40 0.00 0.00 p orbitals: 0.04 0.01 0.01 0.20 0.08 0.02 0.05 0.01 0.00 0.00 -------------------------------------------------------------------------------------------- ATOM# 16C : 1.10 3.50 5.39 9.97 1.88 6.57 0.58 1.74 1.03 2.65 s orbitals: -0.12 0.61 0.06 0.00 0.41 0.25 0.00 0.12 0.00 0.00 p orbitals: 1.10 2.76 5.23 9.74 1.31 6.06 0.37 1.56 1.03 2.59 d orbitals: 0.12 0.13 0.10 0.23 0.16 0.27 0.20 0.06 0.00 0.06 -------------------------------------------------------------------------------------------- ATOM# 17C : 1.10 3.50 5.39 9.97 1.88 6.57 0.58 1.74 1.03 2.65 s orbitals: -0.12 0.61 0.06 0.00 0.41 0.25 0.00 0.12 0.00 0.00 p orbitals: 1.10 2.76 5.23 9.74 1.31 6.06 0.37 1.56 1.03 2.59 d orbitals: 0.12 0.13 0.10 0.23 0.16 0.27 0.20 0.06 0.00 0.06 -------------------------------------------------------------------------------------------- ATOM# 18C : 6.26 6.81 5.52 5.96 2.43 4.69 9.58 0.92 0.09 8.85 s orbitals: 0.55 -0.10 -0.10 0.00 0.11 0.22 0.00 -0.02 0.00 0.00 p orbitals: 5.64 6.81 5.37 5.93 2.29 4.37 9.45 0.93 0.07 8.85 d orbitals: 0.08 0.10 0.25 0.03 0.04 0.10 0.13 0.01 0.02 0.01 -------------------------------------------------------------------------------------------- ATOM# 19C : 6.26 6.81 5.52 5.96 2.43 4.69 9.58 0.92 0.09 8.85 s orbitals: 0.55 -0.10 -0.10 0.00 0.11 0.22 0.00 -0.02 0.00 0.00 p orbitals: 5.64 6.81 5.37 5.93 2.29 4.37 9.45 0.93 0.07 8.85 d orbitals: 0.08 0.10 0.25 0.03 0.04 0.10 0.13 0.01 0.02 0.01 -------------------------------------------------------------------------------------------- ATOM# 20C : 9.55 9.46 7.78 0.76 1.83 2.09 24.55 0.21 1.35 2.45 s orbitals: 0.02 0.58 -0.03 0.00 -0.07 -0.01 0.00 -0.06 0.00 0.00 p orbitals: 9.46 8.60 7.66 0.73 1.84 2.02 24.47 0.25 1.34 2.38 d orbitals: 0.07 0.28 0.15 0.03 0.06 0.08 0.08 0.01 0.00 0.07 -------------------------------------------------------------------------------------------- ATOM# 21C : 9.55 9.46 7.78 0.76 1.83 2.09 24.55 0.21 1.35 2.45 s orbitals: 0.02 0.58 -0.03 0.00 -0.07 -0.01 0.00 -0.06 0.00 0.00 p orbitals: 9.46 8.60 7.66 0.73 1.84 2.02 24.47 0.25 1.34 2.38 d orbitals: 0.07 0.28 0.15 0.03 0.06 0.08 0.08 0.01 0.00 0.07 -------------------------------------------------------------------------------------------- ATOM# 22H : 2.21 0.03 5.94 0.03 0.02 2.18 0.04 0.16 0.00 0.05 s orbitals: 2.17 0.00 5.91 0.00 0.02 2.17 0.00 0.16 0.00 0.00 p orbitals: 0.04 0.03 0.03 0.03 0.01 0.01 0.04 0.00 0.00 0.05 -------------------------------------------------------------------------------------------- ATOM# 23H : 2.21 0.03 5.94 0.03 0.02 2.18 0.04 0.16 0.00 0.05 s orbitals: 2.17 0.00 5.91 0.00 0.02 2.17 0.00 0.16 0.00 0.00 p orbitals: 0.04 0.03 0.03 0.03 0.01 0.01 0.04 0.00 0.00 0.05 -------------------------------------------------------------------------------------------- ATOM# 24H : 0.82 7.37 1.92 0.00 1.17 1.30 0.11 0.16 0.01 0.01 s orbitals: 0.78 7.31 1.89 0.00 1.16 1.30 0.00 0.16 0.00 0.00 p orbitals: 0.05 0.06 0.03 0.00 0.01 0.00 0.11 0.00 0.01 0.01 -------------------------------------------------------------------------------------------- ATOM# 25H : 0.82 7.37 1.92 0.00 1.17 1.30 0.11 0.16 0.01 0.01 s orbitals: 0.78 7.31 1.89 0.00 1.16 1.30 0.00 0.16 0.00 0.00 p orbitals: 0.05 0.06 0.03 0.00 0.01 0.00 0.11 0.00 0.01 0.01 -------------------------------------------------------------------------------------------- Alpha MO: 71 72 73 74 75 76 77 78 79 80 HOMO-6 HOMO-5 HOMO-4 HOMO-3 HOMO-2 HOMO-1 HOMO LUMO LUMO+1 LUMO+2 Energy(eV): -7.24 -7.08 -6.99 -6.58 -6.11 -5.63 -5.24 -3.01 -1.10 -0.15 Symmetry: b1 a1 b2 a2 a1 b1 a2 b1 a1 b1 ============================================================================================ ATOM# 1Ru: 6.57 10.58 3.88 0.53 85.57 34.46 60.90 28.53 62.52 0.94 s orbitals: 0.00 0.03 0.00 0.00 -0.04 0.00 0.00 0.00 0.46 0.00 p orbitals: 1.40 5.14 2.89 0.00 0.12 0.70 0.00 -0.02 2.07 -0.01 d orbitals: 5.17 5.41 0.99 0.53 85.49 33.76 60.90 28.55 59.99 0.96 -------------------------------------------------------------------------------------------- ATOM# 2Cl: 41.23 43.38 46.21 13.83 2.76 15.01 11.34 3.06 12.59 0.11 s orbitals: 0.01 0.03 0.00 0.00 0.01 0.00 0.00 -0.01 0.21 0.01 p orbitals: 41.20 43.34 46.20 13.82 2.75 14.95 11.25 3.02 11.97 0.10 d orbitals: 0.02 0.01 0.01 0.00 0.01 0.05 0.08 0.05 0.41 0.00 -------------------------------------------------------------------------------------------- ATOM# 3Cl: 41.23 43.38 46.21 13.83 2.76 15.01 11.34 3.06 12.59 0.11 s orbitals: 0.01 0.03 0.00 0.00 0.01 0.00 0.00 -0.01 0.21 0.01 p orbitals: 41.20 43.34 46.20 13.82 2.75 14.95 11.25 3.02 11.97 0.10 d orbitals: 0.02 0.01 0.01 0.00 0.01 0.05 0.08 0.05 0.41 0.00 -------------------------------------------------------------------------------------------- ATOM# 4N : 0.06 0.22 0.38 0.05 0.41 -0.06 0.00 0.03 0.02 0.05 s orbitals: 0.00 -0.51 -0.78 0.00 0.00 0.00 0.00 0.00 -1.47 0.00 p orbitals: 0.06 0.72 1.16 0.05 0.33 -0.06 -0.02 0.02 1.47 0.05 d orbitals: 0.00 0.01 0.00 0.00 0.07 0.00 0.02 0.01 0.01 0.00 -------------------------------------------------------------------------------------------- ATOM# 5N : 0.06 0.22 0.38 0.05 0.41 -0.06 0.00 0.03 0.02 0.05 s orbitals: 0.00 -0.51 -0.78 0.00 0.00 0.00 0.00 0.00 -1.47 0.00 p orbitals: 0.06 0.72 1.16 0.05 0.33 -0.06 -0.02 0.02 1.47 0.05 d orbitals: 0.00 0.01 0.00 0.00 0.07 0.00 0.02 0.01 0.01 0.00 -------------------------------------------------------------------------------------------- ATOM# 6H : 0.00 0.38 0.15 0.00 0.28 0.00 0.00 0.00 1.27 0.00 s orbitals: 0.00 0.37 0.14 0.00 0.27 0.00 0.00 0.00 1.22 0.00 p orbitals: 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -------------------------------------------------------------------------------------------- ATOM# 7H : 0.00 0.38 0.15 0.00 0.28 0.00 0.00 0.00 1.27 0.00 s orbitals: 0.00 0.37 0.14 0.00 0.27 0.00 0.00 0.00 1.22 0.00 p orbitals: 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -------------------------------------------------------------------------------------------- ATOM# 8H : 0.10 0.47 0.33 0.03 0.38 0.21 0.23 0.11 1.11 0.02 s orbitals: 0.10 0.45 0.32 0.03 0.38 0.20 0.23 0.11 1.07 0.02 p orbitals: 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.04 0.00 -------------------------------------------------------------------------------------------- ATOM# 9H : 0.10 0.47 0.33 0.03 0.38 0.21 0.23 0.11 1.11 0.02 s orbitals: 0.10 0.45 0.32 0.03 0.38 0.20 0.23 0.11 1.07 0.02 p orbitals: 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.04 0.00 -------------------------------------------------------------------------------------------- ATOM# 10H : 0.10 0.47 0.33 0.03 0.38 0.21 0.23 0.11 1.11 0.02 s orbitals: 0.10 0.45 0.32 0.03 0.38 0.20 0.23 0.11 1.07 0.02 p orbitals: 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.04 0.00 -------------------------------------------------------------------------------------------- ATOM# 11H : 0.10 0.47 0.33 0.03 0.38 0.21 0.23 0.11 1.11 0.02 s orbitals: 0.10 0.45 0.32 0.03 0.38 0.20 0.23 0.11 1.07 0.02 p orbitals: 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.04 0.00 -------------------------------------------------------------------------------------------- ATOM# 12N : 0.03 -0.25 0.16 10.52 1.49 3.64 3.25 15.62 1.53 5.10 s orbitals: 0.00 -0.28 -0.13 0.00 0.13 0.00 0.00 0.00 0.79 0.00 p orbitals: 0.01 0.02 0.29 10.52 1.22 3.59 3.19 15.60 0.71 5.02 d orbitals: 0.03 0.01 0.00 0.00 0.14 0.05 0.05 0.03 0.03 0.08 -------------------------------------------------------------------------------------------- ATOM# 13N : 0.03 -0.25 0.16 10.52 1.49 3.64 3.25 15.62 1.53 5.10 s orbitals: 0.00 -0.28 -0.13 0.00 0.13 0.00 0.00 0.00 0.79 0.00 p orbitals: 0.01 0.02 0.29 10.52 1.22 3.59 3.19 15.60 0.71 5.02 d orbitals: 0.03 0.01 0.00 0.00 0.14 0.05 0.05 0.03 0.03 0.08 -------------------------------------------------------------------------------------------- ATOM# 14H : 0.00 -0.03 0.09 0.09 1.38 0.03 0.04 0.20 0.72 0.13 s orbitals: 0.00 -0.03 0.09 0.00 1.38 0.00 0.00 0.00 0.69 0.00 p orbitals: 0.00 0.00 0.00 0.09 0.00 0.03 0.04 0.20 0.03 0.13 -------------------------------------------------------------------------------------------- ATOM# 15H : 0.00 -0.03 0.09 0.09 1.38 0.03 0.04 0.20 0.72 0.13 s orbitals: 0.00 -0.03 0.09 0.00 1.38 0.00 0.00 0.00 0.69 0.00 p orbitals: 0.00 0.00 0.00 0.09 0.00 0.03 0.04 0.20 0.03 0.13 -------------------------------------------------------------------------------------------- ATOM# 16C : 2.57 0.10 0.31 0.18 0.09 7.61 1.03 3.95 0.26 11.45 s orbitals: 0.00 0.19 -0.21 0.00 -0.17 0.00 0.00 0.00 0.06 0.00 p orbitals: 2.56 -0.08 0.52 -0.05 0.26 7.51 0.97 3.60 0.18 10.93 d orbitals: 0.01 0.00 0.00 0.23 0.01 0.09 0.07 0.35 0.02 0.52 -------------------------------------------------------------------------------------------- ATOM# 17C : 2.57 0.10 0.31 0.18 0.09 7.61 1.03 3.95 0.26 11.45 s orbitals: 0.00 0.19 -0.21 0.00 -0.17 0.00 0.00 0.00 0.06 0.00 p orbitals: 2.56 -0.08 0.52 -0.05 0.26 7.51 0.97 3.60 0.18 10.93 d orbitals: 0.01 0.00 0.00 0.23 0.01 0.09 0.07 0.35 0.02 0.52 -------------------------------------------------------------------------------------------- ATOM# 18C : 0.05 -0.03 0.07 17.17 0.02 0.90 1.85 6.41 -0.01 25.53 s orbitals: 0.00 -0.02 0.11 0.00 0.00 0.00 0.00 0.00 -0.10 0.00 p orbitals: 0.01 -0.01 -0.05 17.13 0.02 0.81 1.83 6.33 0.09 25.41 d orbitals: 0.04 0.00 0.00 0.04 0.00 0.10 0.02 0.08 0.00 0.12 -------------------------------------------------------------------------------------------- ATOM# 19C : 0.05 -0.03 0.07 17.17 0.02 0.90 1.85 6.41 -0.01 25.53 s orbitals: 0.00 -0.02 0.11 0.00 0.00 0.00 0.00 0.00 -0.10 0.00 p orbitals: 0.01 -0.01 -0.05 17.13 0.02 0.81 1.83 6.33 0.09 25.41 d orbitals: 0.04 0.00 0.00 0.04 0.00 0.10 0.02 0.08 0.00 0.12 -------------------------------------------------------------------------------------------- ATOM# 20C : 2.55 0.01 0.01 7.68 0.00 5.18 1.56 6.14 0.02 6.66 s orbitals: 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 p orbitals: 2.54 0.00 -0.03 7.50 0.00 5.14 1.53 6.01 0.05 6.23 d orbitals: 0.01 0.00 0.00 0.18 0.00 0.04 0.03 0.13 0.00 0.43 -------------------------------------------------------------------------------------------- ATOM# 21C : 2.55 0.01 0.01 7.68 0.00 5.18 1.56 6.14 0.02 6.66 s orbitals: 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 p orbitals: 2.54 0.00 -0.03 7.50 0.00 5.14 1.53 6.01 0.05 6.23 d orbitals: 0.01 0.00 0.00 0.18 0.00 0.04 0.03 0.13 0.00 0.43 -------------------------------------------------------------------------------------------- ATOM# 22H : 0.00 0.00 0.01 0.11 0.03 0.00 0.01 0.05 0.11 0.38 s orbitals: 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 0.11 0.00 p orbitals: 0.00 0.00 0.00 0.11 0.00 0.00 0.01 0.05 0.00 0.38 -------------------------------------------------------------------------------------------- ATOM# 23H : 0.00 0.00 0.01 0.11 0.03 0.00 0.01 0.05 0.11 0.38 s orbitals: 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 0.11 0.00 p orbitals: 0.00 0.00 0.00 0.11 0.00 0.00 0.01 0.05 0.00 0.38 -------------------------------------------------------------------------------------------- ATOM# 24H : 0.01 0.01 0.02 0.05 0.00 0.04 0.01 0.06 0.02 0.07 s orbitals: 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.00 p orbitals: 0.01 0.00 0.00 0.05 0.00 0.04 0.01 0.06 0.00 0.07 -------------------------------------------------------------------------------------------- ATOM# 25H : 0.01 0.01 0.02 0.05 0.00 0.04 0.01 0.06 0.02 0.07 s orbitals: 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.00 p orbitals: 0.01 0.00 0.00 0.05 0.00 0.04 0.01 0.06 0.00 0.07 -------------------------------------------------------------------------------------------- Alpha MO: 81 82 83 84 85 86 87 88 89 90 LUMO+3 LUMO+4 LUMO+5 LUMO+6 LUMO+7 LUMO+8 LUMO+9 LUMO+10 LUMO+11 LUMO+12 Energy(eV): -0.15 0.01 0.25 0.51 1.08 1.45 1.56 2.14 2.22 2.33 Symmetry: a1 b2 a2 b2 a1 a1 b2 b1 a1 b2 ============================================================================================ ATOM# 1Ru: 72.46 56.19 1.43 -1.17 -2.78 -2.93 -8.95 0.91 31.97 1.89 s orbitals: 70.46 0.00 0.00 0.00 0.97 -0.25 0.00 0.00 30.42 0.00 p orbitals: -5.90 0.74 0.00 -4.05 -5.46 -3.55 -0.33 1.75 4.71 0.67 d orbitals: 7.90 55.45 1.43 2.88 1.71 0.87 -8.61 -0.83 -3.16 1.23 -------------------------------------------------------------------------------------------- ATOM# 2Cl: 1.24 0.12 -0.01 0.32 0.12 0.13 0.16 0.23 0.26 0.06 s orbitals: 0.40 0.00 0.00 0.00 0.03 0.05 0.00 -0.35 0.15 0.00 p orbitals: 0.84 0.10 -0.01 0.32 0.08 0.06 0.13 0.48 0.05 0.00 d orbitals: 0.00 0.01 0.00 0.01 0.01 0.02 0.03 0.09 0.06 0.06 -------------------------------------------------------------------------------------------- ATOM# 3Cl: 1.24 0.12 -0.01 0.32 0.12 0.13 0.16 0.23 0.26 0.06 s orbitals: 0.40 0.00 0.00 0.00 0.03 0.05 0.00 -0.35 0.15 0.00 p orbitals: 0.84 0.10 -0.01 0.32 0.08 0.06 0.13 0.48 0.05 0.00 d orbitals: 0.00 0.01 0.00 0.01 0.01 0.02 0.03 0.09 0.06 0.06 -------------------------------------------------------------------------------------------- ATOM# 4N : -18.95 -0.86 -0.01 -10.47 -3.36 -3.99 -6.21 -9.53 -7.08 -4.99 s orbitals: -19.90 -2.91 0.00 -9.18 -2.30 -1.61 -5.78 0.00 -0.97 -3.00 p orbitals: 0.92 2.00 -0.01 -1.33 -1.06 -2.39 -0.46 -9.67 -6.17 -2.05 d orbitals: 0.03 0.05 0.00 0.04 0.00 0.01 0.04 0.14 0.06 0.06 -------------------------------------------------------------------------------------------- ATOM# 5N : -18.95 -0.86 -0.01 -10.47 -3.36 -3.99 -6.21 -9.53 -7.08 -4.99 s orbitals: -19.90 -2.91 0.00 -9.18 -2.30 -1.61 -5.78 0.00 -0.97 -3.00 p orbitals: 0.92 2.00 -0.01 -1.33 -1.06 -2.39 -0.46 -9.67 -6.17 -2.05 d orbitals: 0.03 0.05 0.00 0.04 0.00 0.01 0.04 0.14 0.06 0.06 -------------------------------------------------------------------------------------------- ATOM# 6H : 15.36 5.99 0.00 28.38 0.06 2.20 6.56 0.08 33.75 1.39 s orbitals: 14.98 5.80 0.00 27.82 0.05 2.15 6.43 0.00 33.17 1.33 p orbitals: 0.37 0.19 0.00 0.56 0.00 0.05 0.13 0.08 0.57 0.06 -------------------------------------------------------------------------------------------- ATOM# 7H : 15.36 5.99 0.00 28.38 0.06 2.20 6.56 0.08 33.75 1.39 s orbitals: 14.98 5.80 0.00 27.82 0.05 2.15 6.43 0.00 33.17 1.33 p orbitals: 0.37 0.19 0.00 0.56 0.00 0.05 0.13 0.08 0.57 0.06 -------------------------------------------------------------------------------------------- ATOM# 8H : 11.16 3.88 0.01 4.76 6.47 6.94 10.61 29.40 0.60 11.66 s orbitals: 10.91 3.74 0.01 4.67 6.36 6.82 10.44 28.76 0.56 11.40 p orbitals: 0.25 0.13 0.00 0.09 0.11 0.13 0.17 0.63 0.04 0.25 -------------------------------------------------------------------------------------------- ATOM# 9H : 11.16 3.88 0.01 4.76 6.47 6.94 10.61 29.40 0.60 11.66 s orbitals: 10.91 3.74 0.01 4.67 6.36 6.82 10.44 28.76 0.56 11.40 p orbitals: 0.25 0.13 0.00 0.09 0.11 0.13 0.17 0.63 0.04 0.25 -------------------------------------------------------------------------------------------- ATOM# 10H : 11.16 3.88 0.01 4.76 6.47 6.94 10.61 29.40 0.60 11.66 s orbitals: 10.91 3.74 0.01 4.67 6.36 6.82 10.44 28.76 0.56 11.40 p orbitals: 0.25 0.13 0.00 0.09 0.11 0.13 0.17 0.63 0.04 0.25 -------------------------------------------------------------------------------------------- ATOM# 11H : 11.16 3.88 0.01 4.76 6.47 6.94 10.61 29.40 0.60 11.66 s orbitals: 10.91 3.74 0.01 4.67 6.36 6.82 10.44 28.76 0.56 11.40 p orbitals: 0.25 0.13 0.00 0.09 0.11 0.13 0.17 0.63 0.04 0.25 -------------------------------------------------------------------------------------------- ATOM# 12N : -5.28 5.89 5.74 -12.10 -9.72 -3.43 -7.50 -0.08 -8.84 -1.03 s orbitals: -3.74 1.97 0.00 -6.61 -7.29 -1.67 -6.80 0.00 -8.80 -0.13 p orbitals: -1.55 3.79 5.66 -5.51 -2.44 -1.78 -0.75 -0.08 -0.07 -0.91 d orbitals: 0.01 0.14 0.08 0.01 0.01 0.02 0.05 0.00 0.03 0.01 -------------------------------------------------------------------------------------------- ATOM# 13N : -5.28 5.89 5.74 -12.10 -9.72 -3.43 -7.50 -0.08 -8.84 -1.03 s orbitals: -3.74 1.97 0.00 -6.61 -7.29 -1.67 -6.80 0.00 -8.80 -0.13 p orbitals: -1.55 3.79 5.66 -5.51 -2.44 -1.78 -0.75 -0.08 -0.07 -0.91 d orbitals: 0.01 0.14 0.08 0.01 0.01 0.02 0.05 0.00 0.03 0.01 -------------------------------------------------------------------------------------------- ATOM# 14H : 4.14 0.94 0.09 29.50 21.50 14.86 9.09 0.00 -1.14 6.68 s orbitals: 3.97 0.79 0.00 29.00 21.07 14.60 8.93 0.00 -1.21 6.55 p orbitals: 0.17 0.15 0.09 0.50 0.43 0.26 0.15 0.00 0.07 0.13 -------------------------------------------------------------------------------------------- ATOM# 15H : 4.14 0.94 0.09 29.50 21.50 14.86 9.09 0.00 -1.14 6.68 s orbitals: 3.97 0.79 0.00 29.00 21.07 14.60 8.93 0.00 -1.21 6.55 p orbitals: 0.17 0.15 0.09 0.50 0.43 0.26 0.15 0.00 0.07 0.13 -------------------------------------------------------------------------------------------- ATOM# 16C : -6.18 0.45 14.72 -2.87 0.98 -0.66 -9.82 0.04 -12.65 -1.95 s orbitals: -4.55 -1.41 0.00 -10.52 -2.94 -0.68 -19.21 0.00 -14.45 0.47 p orbitals: -1.65 1.76 14.49 7.64 3.85 -0.13 9.25 0.04 1.73 -2.43 d orbitals: 0.03 0.10 0.22 0.02 0.08 0.16 0.15 0.00 0.07 0.02 -------------------------------------------------------------------------------------------- ATOM# 17C : -6.18 0.45 14.72 -2.87 0.98 -0.66 -9.82 0.04 -12.65 -1.95 s orbitals: -4.55 -1.41 0.00 -10.52 -2.94 -0.68 -19.21 0.00 -14.45 0.47 p orbitals: -1.65 1.76 14.49 7.64 3.85 -0.13 9.25 0.04 1.73 -2.43 d orbitals: 0.03 0.10 0.22 0.02 0.08 0.16 0.15 0.00 0.07 0.02 -------------------------------------------------------------------------------------------- ATOM# 18C : 0.81 0.82 2.58 -0.51 -14.12 3.76 -8.71 0.02 9.75 -10.21 s orbitals: 0.25 0.76 0.00 12.25 2.18 -1.24 53.45 0.00 6.47 -9.60 p orbitals: 0.55 0.03 1.94 -12.77 -16.39 4.82 -62.24 0.02 3.25 -0.66 d orbitals: 0.01 0.03 0.64 0.01 0.09 0.18 0.08 0.00 0.02 0.05 -------------------------------------------------------------------------------------------- ATOM# 19C : 0.81 0.82 2.58 -0.51 -14.12 3.76 -8.71 0.02 9.75 -10.21 s orbitals: 0.25 0.76 0.00 12.25 2.18 -1.24 53.45 0.00 6.47 -9.60 p orbitals: 0.55 0.03 1.94 -12.77 -16.39 4.82 -62.24 0.02 3.25 -0.66 d orbitals: 0.01 0.03 0.64 0.01 0.09 0.18 0.08 0.00 0.02 0.05 -------------------------------------------------------------------------------------------- ATOM# 20C : -0.04 -0.10 25.77 -1.53 -7.92 -23.61 -6.64 0.00 -7.68 -17.58 s orbitals: 0.07 0.20 0.00 -1.56 -8.68 -12.02 -21.46 0.00 1.76 -6.48 p orbitals: -0.11 -0.30 25.58 0.03 0.56 -11.76 14.78 0.00 -9.47 -11.11 d orbitals: 0.00 0.00 0.19 0.00 0.20 0.18 0.04 0.00 0.03 0.01 -------------------------------------------------------------------------------------------- ATOM# 21C : -0.04 -0.10 25.77 -1.53 -7.92 -23.61 -6.64 0.00 -7.68 -17.58 s orbitals: 0.07 0.20 0.00 -1.56 -8.68 -12.02 -21.46 0.00 1.76 -6.48 p orbitals: -0.11 -0.30 25.58 0.03 0.56 -11.76 14.78 0.00 -9.47 -11.11 d orbitals: 0.00 0.00 0.19 0.00 0.20 0.18 0.04 0.00 0.03 0.01 -------------------------------------------------------------------------------------------- ATOM# 22H : 0.37 0.64 0.02 10.49 35.15 5.37 56.78 0.00 13.96 22.55 s orbitals: 0.36 0.63 0.00 10.42 34.85 5.30 56.42 0.00 13.89 22.30 p orbitals: 0.01 0.01 0.02 0.07 0.30 0.08 0.35 0.00 0.08 0.25 -------------------------------------------------------------------------------------------- ATOM# 23H : 0.37 0.64 0.02 10.49 35.15 5.37 56.78 0.00 13.96 22.55 s orbitals: 0.36 0.63 0.00 10.42 34.85 5.30 56.42 0.00 13.89 22.30 p orbitals: 0.01 0.01 0.02 0.07 0.30 0.08 0.35 0.00 0.08 0.25 -------------------------------------------------------------------------------------------- ATOM# 24H : -0.03 0.25 0.37 -0.14 15.75 42.94 -0.46 0.00 12.49 30.82 s orbitals: -0.03 0.25 0.00 -0.14 15.58 42.56 -0.50 0.00 12.36 30.54 p orbitals: 0.00 0.00 0.37 0.00 0.17 0.39 0.04 0.00 0.13 0.28 -------------------------------------------------------------------------------------------- ATOM# 25H : -0.03 0.25 0.37 -0.14 15.75 42.94 -0.46 0.00 12.49 30.82 s orbitals: -0.03 0.25 0.00 -0.14 15.58 42.56 -0.50 0.00 12.36 30.54 p orbitals: 0.00 0.00 0.37 0.00 0.17 0.39 0.04 0.00 0.13 0.28 -------------------------------------------------------------------------------------------- Alpha MO: 91 92 93 94 95 96 97 98 99 100 LUMO+13 LUMO+14 LUMO+15 LUMO+16 LUMO+17 LUMO+18 LUMO+19 LUMO+20 LUMO+21 LUMO+22 Energy(eV): 2.80 2.80 3.16 3.21 3.86 3.90 4.46 5.12 5.20 5.45 Symmetry: a1 b2 a2 a1 b2 a2 a1 b2 b1 b2 ============================================================================================ ATOM# 1Ru: 30.46 0.57 0.38 10.34 9.02 4.20 39.84 44.70 65.81 3.82 s orbitals: 34.19 0.00 0.00 10.55 0.00 0.00 36.04 0.00 0.00 0.00 p orbitals: -0.21 -0.01 0.00 -0.44 3.09 0.00 -0.15 26.62 58.80 2.46 d orbitals: -3.53 0.59 0.38 0.23 5.93 4.20 3.95 18.08 7.02 1.37 -------------------------------------------------------------------------------------------- ATOM# 2Cl: -0.08 -0.01 0.12 -0.03 0.03 -0.14 -2.09 0.19 -3.14 0.09 s orbitals: -0.24 0.00 0.00 -0.16 0.00 0.00 -2.79 0.00 -3.51 0.00 p orbitals: 0.11 -0.04 0.02 0.12 0.01 -0.15 0.56 -0.08 0.27 0.05 d orbitals: 0.05 0.03 0.11 0.00 0.01 0.02 0.14 0.27 0.11 0.05 -------------------------------------------------------------------------------------------- ATOM# 3Cl: -0.08 -0.01 0.12 -0.03 0.03 -0.14 -2.09 0.19 -3.14 0.09 s orbitals: -0.24 0.00 0.00 -0.16 0.00 0.00 -2.79 0.00 -3.51 0.00 p orbitals: 0.11 -0.04 0.02 0.12 0.01 -0.15 0.56 -0.08 0.27 0.05 d orbitals: 0.05 0.03 0.11 0.00 0.01 0.02 0.14 0.27 0.11 0.05 -------------------------------------------------------------------------------------------- ATOM# 4N : -1.33 -3.06 -7.98 -0.60 -1.03 -0.25 -0.29 0.46 2.22 0.23 s orbitals: -0.50 -0.29 0.00 -0.20 -0.25 0.00 -0.83 0.56 0.00 0.06 p orbitals: -0.83 -2.85 -8.16 -0.48 -0.84 -0.25 0.51 -0.12 2.14 0.14 d orbitals: 0.00 0.07 0.18 0.08 0.06 0.00 0.03 0.02 0.08 0.03 -------------------------------------------------------------------------------------------- ATOM# 5N : -1.33 -3.06 -7.98 -0.60 -1.03 -0.25 -0.29 0.46 2.22 0.23 s orbitals: -0.50 -0.29 0.00 -0.20 -0.25 0.00 -0.83 0.56 0.00 0.06 p orbitals: -0.83 -2.85 -8.16 -0.48 -0.84 -0.25 0.51 -0.12 2.14 0.14 d orbitals: 0.00 0.07 0.18 0.08 0.06 0.00 0.03 0.02 0.08 0.03 -------------------------------------------------------------------------------------------- ATOM# 6H : 0.77 10.77 0.08 7.90 10.31 0.00 0.27 -0.29 0.04 1.86 s orbitals: 0.76 10.53 0.00 7.67 10.03 0.00 0.25 -0.32 0.00 1.74 p orbitals: 0.01 0.24 0.08 0.23 0.28 0.00 0.02 0.03 0.04 0.12 -------------------------------------------------------------------------------------------- ATOM# 7H : 0.77 10.77 0.08 7.90 10.31 0.00 0.27 -0.29 0.04 1.86 s orbitals: 0.76 10.53 0.00 7.67 10.03 0.00 0.25 -0.32 0.00 1.74 p orbitals: 0.01 0.24 0.08 0.23 0.28 0.00 0.02 0.03 0.04 0.12 -------------------------------------------------------------------------------------------- ATOM# 8H : 2.38 5.70 28.80 2.17 0.95 0.08 2.73 0.03 0.54 0.13 s orbitals: 2.35 5.54 28.08 2.10 0.92 0.08 2.67 0.02 0.52 0.13 p orbitals: 0.03 0.16 0.72 0.07 0.03 0.00 0.06 0.01 0.01 0.00 -------------------------------------------------------------------------------------------- ATOM# 9H : 2.38 5.70 28.80 2.17 0.95 0.08 2.73 0.03 0.54 0.13 s orbitals: 2.35 5.54 28.08 2.10 0.92 0.08 2.67 0.02 0.52 0.13 p orbitals: 0.03 0.16 0.72 0.07 0.03 0.00 0.06 0.01 0.01 0.00 -------------------------------------------------------------------------------------------- ATOM# 10H : 2.38 5.70 28.80 2.17 0.95 0.08 2.73 0.03 0.54 0.13 s orbitals: 2.35 5.54 28.08 2.10 0.92 0.08 2.67 0.02 0.52 0.13 p orbitals: 0.03 0.16 0.72 0.07 0.03 0.00 0.06 0.01 0.01 0.00 -------------------------------------------------------------------------------------------- ATOM# 11H : 2.38 5.70 28.80 2.17 0.95 0.08 2.73 0.03 0.54 0.13 s orbitals: 2.35 5.54 28.08 2.10 0.92 0.08 2.67 0.02 0.52 0.13 p orbitals: 0.03 0.16 0.72 0.07 0.03 0.00 0.06 0.01 0.01 0.00 -------------------------------------------------------------------------------------------- ATOM# 12N : -6.23 -4.49 -0.02 -2.64 -1.11 4.27 -5.74 -37.29 -5.69 -21.63 s orbitals: -5.08 -3.51 0.00 0.55 0.17 0.00 0.10 -40.79 0.00 -11.30 p orbitals: -1.17 -0.99 -0.02 -3.34 -1.32 4.04 -5.86 3.41 -5.75 -10.44 d orbitals: 0.01 0.01 0.00 0.15 0.03 0.23 0.02 0.09 0.06 0.11 -------------------------------------------------------------------------------------------- ATOM# 13N : -6.23 -4.49 -0.02 -2.64 -1.11 4.27 -5.74 -37.29 -5.69 -21.63 s orbitals: -5.08 -3.51 0.00 0.55 0.17 0.00 0.10 -40.79 0.00 -11.30 p orbitals: -1.17 -0.99 -0.02 -3.34 -1.32 4.04 -5.86 3.41 -5.75 -10.44 d orbitals: 0.01 0.01 0.00 0.15 0.03 0.23 0.02 0.09 0.06 0.11 -------------------------------------------------------------------------------------------- ATOM# 14H : -1.48 1.15 0.00 12.66 20.32 0.16 0.48 -3.54 0.00 1.11 s orbitals: -1.49 1.09 0.00 12.42 19.93 0.00 0.42 -3.58 0.00 0.84 p orbitals: 0.01 0.06 0.00 0.24 0.39 0.16 0.06 0.04 0.00 0.27 -------------------------------------------------------------------------------------------- ATOM# 15H : -1.48 1.15 0.00 12.66 20.32 0.16 0.48 -3.54 0.00 1.11 s orbitals: -1.49 1.09 0.00 12.42 19.93 0.00 0.42 -3.58 0.00 0.84 p orbitals: 0.01 0.06 0.00 0.24 0.39 0.16 0.06 0.04 0.00 0.27 -------------------------------------------------------------------------------------------- ATOM# 16C : 3.33 -14.66 0.02 8.17 -1.61 14.68 -53.55 -9.25 8.45 -73.24 s orbitals: 0.29 -27.29 0.00 16.39 30.87 0.00 -13.79 -2.48 0.00 -61.62 p orbitals: 2.84 12.62 0.02 -8.58 -32.50 14.64 -39.87 -7.08 8.41 -11.74 d orbitals: 0.20 0.01 0.00 0.36 0.02 0.05 0.11 0.32 0.04 0.12 -------------------------------------------------------------------------------------------- ATOM# 17C : 3.33 -14.66 0.02 8.17 -1.61 14.68 -53.55 -9.25 8.45 -73.24 s orbitals: 0.29 -27.29 0.00 16.39 30.87 0.00 -13.79 -2.48 0.00 -61.62 p orbitals: 2.84 12.62 0.02 -8.58 -32.50 14.64 -39.87 -7.08 8.41 -11.74 d orbitals: 0.20 0.01 0.00 0.36 0.02 0.05 0.11 0.32 0.04 0.12 -------------------------------------------------------------------------------------------- ATOM# 18C : -8.80 15.96 0.00 -5.74 -33.96 19.87 77.65 122.67 8.92 141.87 s orbitals: 17.05 12.54 0.00 -11.13 3.21 0.00 62.92 138.54 0.00 123.36 p orbitals: -26.01 3.37 0.00 5.32 -37.23 19.58 14.49 -16.42 8.92 17.75 d orbitals: 0.17 0.05 0.00 0.07 0.06 0.28 0.24 0.55 0.00 0.76 -------------------------------------------------------------------------------------------- ATOM# 19C : -8.80 15.96 0.00 -5.74 -33.96 19.87 77.65 122.67 8.92 141.87 s orbitals: 17.05 12.54 0.00 -11.13 3.21 0.00 62.92 138.54 0.00 123.36 p orbitals: -26.01 3.37 0.00 5.32 -37.23 19.58 14.49 -16.42 8.92 17.75 d orbitals: 0.17 0.05 0.00 0.07 0.06 0.28 0.24 0.55 0.00 0.76 -------------------------------------------------------------------------------------------- ATOM# 20C : -8.66 -43.15 0.00 2.17 -16.43 8.44 11.84 -44.81 5.21 -7.48 s orbitals: -12.15 36.26 0.00 3.38 19.50 0.00 19.03 -57.48 0.00 -2.95 p orbitals: 3.48 -79.47 0.00 -1.31 -35.94 8.33 -7.46 12.33 5.21 -4.86 d orbitals: 0.01 0.06 0.00 0.10 0.00 0.11 0.28 0.34 0.01 0.34 -------------------------------------------------------------------------------------------- ATOM# 21C : -8.66 -43.15 0.00 2.17 -16.43 8.44 11.84 -44.81 5.21 -7.48 s orbitals: -12.15 36.26 0.00 3.38 19.50 0.00 19.03 -57.48 0.00 -2.95 p orbitals: 3.48 -79.47 0.00 -1.31 -35.94 8.33 -7.46 12.33 5.21 -4.86 d orbitals: 0.01 0.06 0.00 0.10 0.00 0.11 0.28 0.34 0.01 0.34 -------------------------------------------------------------------------------------------- ATOM# 22H : 27.31 8.53 0.00 17.97 35.13 0.45 3.25 4.00 0.00 0.67 s orbitals: 26.91 8.41 0.00 17.78 34.86 0.00 3.23 3.77 0.00 0.44 p orbitals: 0.41 0.11 0.00 0.19 0.27 0.45 0.02 0.23 0.00 0.23 -------------------------------------------------------------------------------------------- ATOM# 23H : 27.31 8.53 0.00 17.97 35.13 0.45 3.25 4.00 0.00 0.67 s orbitals: 26.91 8.41 0.00 17.78 34.86 0.00 3.23 3.77 0.00 0.44 p orbitals: 0.41 0.11 0.00 0.19 0.27 0.45 0.02 0.23 0.00 0.23 -------------------------------------------------------------------------------------------- ATOM# 24H : 25.17 67.27 0.00 0.65 31.98 0.25 -7.19 -4.55 0.00 4.32 s orbitals: 24.91 66.80 0.00 0.54 31.77 0.00 -7.20 -4.71 0.00 4.17 p orbitals: 0.26 0.47 0.00 0.11 0.21 0.25 0.01 0.16 0.00 0.15 -------------------------------------------------------------------------------------------- ATOM# 25H : 25.17 67.27 0.00 0.65 31.98 0.25 -7.19 -4.55 0.00 4.32 s orbitals: 24.91 66.80 0.00 0.54 31.77 0.00 -7.20 -4.71 0.00 4.17 p orbitals: 0.26 0.47 0.00 0.11 0.21 0.25 0.01 0.16 0.00 0.15 -------------------------------------------------------------------------------------------- Alpha MO: 101 102 103 104 105 106 107 108 109 110 LUMO+23 LUMO+24 LUMO+25 LUMO+26 LUMO+27 LUMO+28 LUMO+29 LUMO+30 LUMO+31 LUMO+32 Energy(eV): 5.51 5.59 5.82 5.84 6.55 6.58 6.83 6.86 7.09 7.28 Symmetry: a1 a1 b1 a1 a2 b2 a1 a2 a1 b2 ============================================================================================ ATOM# 1Ru: 39.38 24.04 44.56 -30.01 61.59 115.89 59.50 41.68 48.30 116.51 s orbitals: -2.62 0.43 0.00 -30.12 0.00 0.00 9.45 0.00 8.18 0.00 p orbitals: -13.13 3.10 43.77 -12.72 0.00 96.76 27.52 0.00 28.45 32.32 d orbitals: 55.13 20.52 0.79 12.83 61.59 19.13 22.53 41.68 11.67 84.19 -------------------------------------------------------------------------------------------- ATOM# 2Cl: -0.53 -0.19 -2.55 -1.92 -2.64 0.12 -0.19 -2.08 -0.29 0.89 s orbitals: -0.95 -1.66 -4.23 -0.73 0.00 0.00 -4.30 0.00 -0.40 0.00 p orbitals: 0.20 1.37 1.59 -1.33 -3.25 -0.88 3.72 -2.57 -0.74 -0.29 d orbitals: 0.22 0.10 0.09 0.14 0.61 1.00 0.39 0.49 0.85 1.18 -------------------------------------------------------------------------------------------- ATOM# 3Cl: -0.53 -0.19 -2.55 -1.92 -2.64 0.12 -0.19 -2.08 -0.29 0.89 s orbitals: -0.95 -1.66 -4.23 -0.73 0.00 0.00 -4.30 0.00 -0.40 0.00 p orbitals: 0.20 1.37 1.59 -1.33 -3.25 -0.88 3.72 -2.57 -0.74 -0.29 d orbitals: 0.22 0.10 0.09 0.14 0.61 1.00 0.39 0.49 0.85 1.18 -------------------------------------------------------------------------------------------- ATOM# 4N : 2.33 4.14 0.27 -0.89 -1.85 -0.20 -3.12 -0.27 -1.31 -26.36 s orbitals: -0.05 0.24 0.00 0.83 0.00 2.27 0.41 0.00 2.58 -12.77 p orbitals: 2.02 3.81 0.19 -1.79 -1.95 -2.54 -3.66 -0.37 -4.00 -13.74 d orbitals: 0.36 0.08 0.08 0.08 0.10 0.07 0.13 0.10 0.10 0.15 -------------------------------------------------------------------------------------------- ATOM# 5N : 2.33 4.14 0.27 -0.89 -1.85 -0.20 -3.12 -0.27 -1.31 -26.36 s orbitals: -0.05 0.24 0.00 0.83 0.00 2.27 0.41 0.00 2.58 -12.77 p orbitals: 2.02 3.81 0.19 -1.79 -1.95 -2.54 -3.66 -0.37 -4.00 -13.74 d orbitals: 0.36 0.08 0.08 0.08 0.10 0.07 0.13 0.10 0.10 0.15 -------------------------------------------------------------------------------------------- ATOM# 6H : 6.17 1.73 0.02 8.76 0.17 -0.96 0.23 0.17 -1.62 -1.18 s orbitals: 6.18 1.72 0.00 8.64 0.00 -1.01 0.01 0.00 -1.63 -1.24 p orbitals: -0.01 0.01 0.02 0.11 0.17 0.05 0.22 0.17 0.00 0.06 -------------------------------------------------------------------------------------------- ATOM# 7H : 6.17 1.73 0.02 8.76 0.17 -0.96 0.23 0.17 -1.62 -1.18 s orbitals: 6.18 1.72 0.00 8.64 0.00 -1.01 0.01 0.00 -1.63 -1.24 p orbitals: -0.01 0.01 0.02 0.11 0.17 0.05 0.22 0.17 0.00 0.06 -------------------------------------------------------------------------------------------- ATOM# 8H : 0.53 0.56 0.12 1.34 1.48 -0.04 -1.15 1.37 -0.10 3.27 s orbitals: 0.27 0.47 0.10 1.22 1.45 -0.07 -1.16 1.34 -0.15 3.21 p orbitals: 0.27 0.09 0.03 0.12 0.03 0.03 0.01 0.03 0.04 0.05 -------------------------------------------------------------------------------------------- ATOM# 9H : 0.53 0.56 0.12 1.34 1.48 -0.04 -1.15 1.37 -0.10 3.27 s orbitals: 0.27 0.47 0.10 1.22 1.45 -0.07 -1.16 1.34 -0.15 3.21 p orbitals: 0.27 0.09 0.03 0.12 0.03 0.03 0.01 0.03 0.04 0.05 -------------------------------------------------------------------------------------------- ATOM# 10H : 0.53 0.56 0.12 1.34 1.48 -0.04 -1.15 1.37 -0.10 3.27 s orbitals: 0.27 0.47 0.10 1.22 1.45 -0.07 -1.16 1.34 -0.15 3.21 p orbitals: 0.27 0.09 0.03 0.12 0.03 0.03 0.01 0.03 0.04 0.05 -------------------------------------------------------------------------------------------- ATOM# 11H : 0.53 0.56 0.12 1.34 1.48 -0.04 -1.15 1.37 -0.10 3.27 s orbitals: 0.27 0.47 0.10 1.22 1.45 -0.07 -1.16 1.34 -0.15 3.21 p orbitals: 0.27 0.09 0.03 0.12 0.03 0.03 0.01 0.03 0.04 0.05 -------------------------------------------------------------------------------------------- ATOM# 12N : 1.75 -7.98 -0.83 -26.35 -4.39 -16.69 -5.12 -2.01 5.62 0.68 s orbitals: 1.46 -7.49 0.00 -14.01 0.00 -5.40 -5.96 0.00 -3.02 -2.35 p orbitals: 0.28 -0.49 -0.87 -12.39 -4.39 -11.51 0.78 -2.04 8.43 2.92 d orbitals: 0.01 0.00 0.04 0.05 0.00 0.22 0.06 0.02 0.22 0.11 -------------------------------------------------------------------------------------------- ATOM# 13N : 1.75 -7.98 -0.83 -26.35 -4.39 -16.69 -5.12 -2.01 5.62 0.68 s orbitals: 1.46 -7.49 0.00 -14.01 0.00 -5.40 -5.96 0.00 -3.02 -2.35 p orbitals: 0.28 -0.49 -0.87 -12.39 -4.39 -11.51 0.78 -2.04 8.43 2.92 d orbitals: 0.01 0.00 0.04 0.05 0.00 0.22 0.06 0.02 0.22 0.11 -------------------------------------------------------------------------------------------- ATOM# 14H : 1.78 1.00 0.02 0.70 0.01 -2.84 1.09 0.00 -0.60 -0.50 s orbitals: 1.78 0.95 0.00 0.61 0.00 -2.83 0.82 0.00 -0.63 -0.56 p orbitals: 0.00 0.05 0.02 0.09 0.01 -0.01 0.27 0.00 0.03 0.07 -------------------------------------------------------------------------------------------- ATOM# 15H : 1.78 1.00 0.02 0.70 0.01 -2.84 1.09 0.00 -0.60 -0.50 s orbitals: 1.78 0.95 0.00 0.61 0.00 -2.83 0.82 0.00 -0.63 -0.56 p orbitals: 0.00 0.05 0.02 0.09 0.01 -0.01 0.27 0.00 0.03 0.07 -------------------------------------------------------------------------------------------- ATOM# 16C : 0.29 11.24 -1.33 82.50 11.01 -23.09 0.28 -3.65 27.75 -6.42 s orbitals: -0.15 26.27 0.00 60.99 0.00 -0.15 11.93 0.00 3.32 -5.85 p orbitals: 0.41 -15.36 -1.34 21.14 11.01 -23.20 -11.87 -3.70 24.04 -0.63 d orbitals: 0.03 0.32 0.01 0.37 0.00 0.27 0.22 0.05 0.40 0.05 -------------------------------------------------------------------------------------------- ATOM# 17C : 0.29 11.24 -1.33 82.50 11.01 -23.09 0.28 -3.65 27.75 -6.42 s orbitals: -0.15 26.27 0.00 60.99 0.00 -0.15 11.93 0.00 3.32 -5.85 p orbitals: 0.41 -15.36 -1.34 21.14 11.01 -23.20 -11.87 -3.70 24.04 -0.63 d orbitals: 0.03 0.32 0.01 0.37 0.00 0.27 0.22 0.05 0.40 0.05 -------------------------------------------------------------------------------------------- ATOM# 18C : -21.78 15.30 14.21 -32.76 9.15 60.85 15.97 26.52 -22.10 16.59 s orbitals: -16.88 0.95 0.00 -0.92 0.00 64.61 -0.21 0.00 -6.59 28.61 p orbitals: -4.96 14.15 14.18 -31.91 9.13 -4.19 15.79 26.41 -15.76 -12.24 d orbitals: 0.06 0.20 0.03 0.07 0.02 0.44 0.40 0.11 0.24 0.22 -------------------------------------------------------------------------------------------- ATOM# 19C : -21.78 15.30 14.21 -32.76 9.15 60.85 15.97 26.52 -22.10 16.59 s orbitals: -16.88 0.95 0.00 -0.92 0.00 64.61 -0.21 0.00 -6.59 28.61 p orbitals: -4.96 14.15 14.18 -31.91 9.13 -4.19 15.79 26.41 -15.76 -12.24 d orbitals: 0.06 0.20 0.03 0.07 0.02 0.44 0.40 0.11 0.24 0.22 -------------------------------------------------------------------------------------------- ATOM# 20C : 40.61 13.98 17.63 38.64 4.73 -15.70 10.56 7.62 9.95 4.72 s orbitals: 26.40 -9.52 0.00 37.70 0.00 -19.67 5.21 0.00 -4.48 11.56 p orbitals: 13.80 22.76 17.58 0.82 4.66 3.89 4.72 7.56 14.06 -7.09 d orbitals: 0.40 0.74 0.05 0.12 0.07 0.08 0.62 0.06 0.36 0.25 -------------------------------------------------------------------------------------------- ATOM# 21C : 40.61 13.98 17.63 38.64 4.73 -15.70 10.56 7.62 9.95 4.72 s orbitals: 26.40 -9.52 0.00 37.70 0.00 -19.67 5.21 0.00 -4.48 11.56 p orbitals: 13.80 22.76 17.58 0.82 4.66 3.89 4.72 7.56 14.06 -7.09 d orbitals: 0.40 0.74 0.05 0.12 0.07 0.08 0.62 0.06 0.36 0.25 -------------------------------------------------------------------------------------------- ATOM# 22H : -2.41 1.49 0.01 0.32 0.00 -3.64 1.47 0.08 5.86 -1.87 s orbitals: -2.45 1.45 0.00 0.26 0.00 -3.78 1.12 0.00 5.82 -1.87 p orbitals: 0.04 0.04 0.01 0.06 0.00 0.15 0.35 0.08 0.04 0.00 -------------------------------------------------------------------------------------------- ATOM# 23H : -2.41 1.49 0.01 0.32 0.00 -3.64 1.47 0.08 5.86 -1.87 s orbitals: -2.45 1.45 0.00 0.26 0.00 -3.78 1.12 0.00 5.82 -1.87 p orbitals: 0.04 0.04 0.01 0.06 0.00 0.15 0.35 0.08 0.04 0.00 -------------------------------------------------------------------------------------------- ATOM# 24H : 1.05 -3.84 0.03 -6.68 0.06 -5.72 1.39 0.04 2.80 -1.34 s orbitals: 0.84 -4.37 0.00 -6.70 0.00 -5.75 1.31 0.00 2.78 -1.44 p orbitals: 0.21 0.53 0.03 0.01 0.06 0.04 0.08 0.04 0.02 0.10 -------------------------------------------------------------------------------------------- ATOM# 25H : 1.05 -3.84 0.03 -6.68 0.06 -5.72 1.39 0.04 2.80 -1.34 s orbitals: 0.84 -4.37 0.00 -6.70 0.00 -5.75 1.31 0.00 2.78 -1.44 p orbitals: 0.21 0.53 0.03 0.01 0.06 0.04 0.08 0.04 0.02 0.10 -------------------------------------------------------------------------------------------- Alpha MO: 111 112 113 114 115 116 117 118 119 120 LUMO+33 LUMO+34 LUMO+35 LUMO+36 LUMO+37 LUMO+38 LUMO+39 LUMO+40 LUMO+41 LUMO+42 Energy(eV): 7.29 7.56 8.03 8.15 8.42 8.56 8.85 8.86 8.92 8.93 Symmetry: b1 b2 a1 a1 a1 b1 b1 b2 a1 a2 ============================================================================================ ATOM# 1Ru: 35.03 33.37 51.01 120.48 37.63 29.62 2.32 -1.08 -10.57 0.26 s orbitals: 0.00 0.00 8.16 20.63 -5.05 0.00 0.00 0.00 -24.33 0.00 p orbitals: 4.08 -0.15 2.01 83.66 31.05 -7.37 0.06 2.81 10.16 0.00 d orbitals: 30.95 33.51 40.84 16.19 11.63 36.99 2.26 -3.90 3.59 0.26 -------------------------------------------------------------------------------------------- ATOM# 2Cl: -0.04 0.69 0.64 0.18 1.47 1.86 1.40 5.09 5.04 0.37 s orbitals: -2.14 0.00 -1.73 -0.86 0.00 -2.25 0.13 0.00 0.10 0.00 p orbitals: 1.80 0.29 1.81 -0.52 0.52 3.28 0.99 4.69 4.60 -0.02 d orbitals: 0.30 0.40 0.57 1.56 0.94 0.83 0.29 0.40 0.34 0.40 -------------------------------------------------------------------------------------------- ATOM# 3Cl: -0.04 0.69 0.64 0.18 1.47 1.86 1.40 5.09 5.04 0.37 s orbitals: -2.14 0.00 -1.73 -0.86 0.00 -2.25 0.13 0.00 0.10 0.00 p orbitals: 1.80 0.29 1.81 -0.52 0.52 3.28 0.99 4.69 4.60 -0.02 d orbitals: 0.30 0.40 0.57 1.56 0.94 0.83 0.29 0.40 0.34 0.40 -------------------------------------------------------------------------------------------- ATOM# 4N : -1.40 -4.72 -0.99 -0.76 -0.03 17.80 9.67 5.01 20.41 7.66 s orbitals: 0.00 -2.90 0.13 -0.37 2.63 0.00 0.00 1.69 2.89 0.00 p orbitals: -1.46 -1.84 -1.25 -0.65 -2.71 17.48 9.58 3.16 17.41 7.54 d orbitals: 0.06 0.02 0.13 0.26 0.05 0.32 0.09 0.16 0.11 0.12 -------------------------------------------------------------------------------------------- ATOM# 5N : -1.40 -4.72 -0.99 -0.76 -0.03 17.80 9.67 5.01 20.41 7.66 s orbitals: 0.00 -2.90 0.13 -0.37 2.63 0.00 0.00 1.69 2.89 0.00 p orbitals: -1.46 -1.84 -1.25 -0.65 -2.71 17.48 9.58 3.16 17.41 7.54 d orbitals: 0.06 0.02 0.13 0.26 0.05 0.32 0.09 0.16 0.11 0.12 -------------------------------------------------------------------------------------------- ATOM# 6H : 0.00 0.19 -0.14 -0.48 -2.05 0.52 0.14 -0.07 0.44 0.19 s orbitals: 0.00 0.17 -0.34 -0.49 -2.07 0.00 0.00 -0.06 0.48 0.00 p orbitals: 0.00 0.02 0.20 0.01 0.02 0.52 0.14 -0.01 -0.03 0.19 -------------------------------------------------------------------------------------------- ATOM# 7H : 0.00 0.19 -0.14 -0.48 -2.05 0.52 0.14 -0.07 0.44 0.19 s orbitals: 0.00 0.17 -0.34 -0.49 -2.07 0.00 0.00 -0.06 0.48 0.00 p orbitals: 0.00 0.02 0.20 0.01 0.02 0.52 0.14 -0.01 -0.03 0.19 -------------------------------------------------------------------------------------------- ATOM# 8H : -0.30 0.24 0.75 4.40 -0.09 3.94 0.65 2.62 1.40 2.25 s orbitals: -0.37 0.20 0.77 4.13 -0.11 3.55 0.63 2.38 1.41 2.22 p orbitals: 0.06 0.03 -0.02 0.27 0.02 0.40 0.02 0.24 -0.01 0.03 -------------------------------------------------------------------------------------------- ATOM# 9H : -0.30 0.24 0.75 4.40 -0.09 3.94 0.65 2.62 1.40 2.25 s orbitals: -0.37 0.20 0.77 4.13 -0.11 3.55 0.63 2.38 1.41 2.22 p orbitals: 0.06 0.03 -0.02 0.27 0.02 0.40 0.02 0.24 -0.01 0.03 -------------------------------------------------------------------------------------------- ATOM# 10H : -0.30 0.24 0.75 4.40 -0.09 3.94 0.65 2.62 1.40 2.25 s orbitals: -0.37 0.20 0.77 4.13 -0.11 3.55 0.63 2.38 1.41 2.22 p orbitals: 0.06 0.03 -0.02 0.27 0.02 0.40 0.02 0.24 -0.01 0.03 -------------------------------------------------------------------------------------------- ATOM# 11H : -0.30 0.24 0.75 4.40 -0.09 3.94 0.65 2.62 1.40 2.25 s orbitals: -0.37 0.20 0.77 4.13 -0.11 3.55 0.63 2.38 1.41 2.22 p orbitals: 0.06 0.03 -0.02 0.27 0.02 0.40 0.02 0.24 -0.01 0.03 -------------------------------------------------------------------------------------------- ATOM# 12N : -1.06 -6.23 5.75 -18.68 0.58 -0.70 -2.93 -28.72 6.40 0.30 s orbitals: 0.00 -0.08 0.73 -2.18 0.20 0.00 0.00 -9.99 5.10 0.00 p orbitals: -1.06 -6.37 4.77 -16.53 0.38 -0.73 -2.96 -18.80 1.21 0.28 d orbitals: 0.00 0.22 0.25 0.03 0.00 0.03 0.04 0.06 0.09 0.02 -------------------------------------------------------------------------------------------- ATOM# 13N : -1.06 -6.23 5.75 -18.68 0.58 -0.70 -2.93 -28.72 6.40 0.30 s orbitals: 0.00 -0.08 0.73 -2.18 0.20 0.00 0.00 -9.99 5.10 0.00 p orbitals: -1.06 -6.37 4.77 -16.53 0.38 -0.73 -2.96 -18.80 1.21 0.28 d orbitals: 0.00 0.22 0.25 0.03 0.00 0.03 0.04 0.06 0.09 0.02 -------------------------------------------------------------------------------------------- ATOM# 14H : 0.00 1.23 2.00 -2.00 2.33 0.03 0.04 0.10 2.36 0.05 s orbitals: 0.00 1.09 1.68 -1.96 2.31 0.00 0.00 0.10 2.33 0.00 p orbitals: 0.00 0.14 0.32 -0.03 0.03 0.03 0.04 0.00 0.03 0.05 -------------------------------------------------------------------------------------------- ATOM# 15H : 0.00 1.23 2.00 -2.00 2.33 0.03 0.04 0.10 2.36 0.05 s orbitals: 0.00 1.09 1.68 -1.96 2.31 0.00 0.00 0.10 2.33 0.00 p orbitals: 0.00 0.14 0.32 -0.03 0.03 0.03 0.04 0.00 0.03 0.05 -------------------------------------------------------------------------------------------- ATOM# 16C : 8.40 16.66 -16.60 -1.37 16.00 4.79 16.74 42.04 -6.29 17.15 s orbitals: 0.00 -12.12 -2.60 -1.22 10.47 0.00 0.00 -25.84 7.18 0.00 p orbitals: 8.38 27.94 -14.51 -0.27 4.72 4.77 16.72 67.59 -13.86 17.15 d orbitals: 0.02 0.84 0.50 0.12 0.82 0.02 0.02 0.29 0.39 0.00 -------------------------------------------------------------------------------------------- ATOM# 17C : 8.40 16.66 -16.60 -1.37 16.00 4.79 16.74 42.04 -6.29 17.15 s orbitals: 0.00 -12.12 -2.60 -1.22 10.47 0.00 0.00 -25.84 7.18 0.00 p orbitals: 8.38 27.94 -14.51 -0.27 4.72 4.77 16.72 67.59 -13.86 17.15 d orbitals: 0.02 0.84 0.50 0.12 0.82 0.02 0.02 0.29 0.39 0.00 -------------------------------------------------------------------------------------------- ATOM# 18C : 5.48 -5.25 29.75 0.60 -0.70 1.98 18.49 -65.88 11.77 1.03 s orbitals: 0.00 9.53 3.08 2.92 8.94 0.00 0.00 -73.14 31.61 0.00 p orbitals: 5.46 -15.87 26.11 -2.47 -10.25 1.97 18.44 7.17 -20.18 1.01 d orbitals: 0.02 1.08 0.56 0.14 0.62 0.01 0.05 0.09 0.35 0.02 -------------------------------------------------------------------------------------------- ATOM# 19C : 5.48 -5.25 29.75 0.60 -0.70 1.98 18.49 -65.88 11.77 1.03 s orbitals: 0.00 9.53 3.08 2.92 8.94 0.00 0.00 -73.14 31.61 0.00 p orbitals: 5.46 -15.87 26.11 -2.47 -10.25 1.97 18.44 7.17 -20.18 1.01 d orbitals: 0.02 1.08 0.56 0.14 0.62 0.01 0.05 0.09 0.35 0.02 -------------------------------------------------------------------------------------------- ATOM# 20C : 21.63 15.93 -1.94 1.40 6.33 1.01 3.90 96.45 8.65 18.59 s orbitals: 0.00 -6.72 -2.23 7.32 5.21 0.00 0.00 126.85 22.92 0.00 p orbitals: 21.52 22.17 -0.03 -6.09 0.76 0.96 3.86 -30.80 -14.42 18.59 d orbitals: 0.11 0.48 0.32 0.17 0.37 0.05 0.03 0.39 0.15 0.00 -------------------------------------------------------------------------------------------- ATOM# 21C : 21.63 15.93 -1.94 1.40 6.33 1.01 3.90 96.45 8.65 18.59 s orbitals: 0.00 -6.72 -2.23 7.32 5.21 0.00 0.00 126.85 22.92 0.00 p orbitals: 21.52 22.17 -0.03 -6.09 0.76 0.96 3.86 -30.80 -14.42 18.59 d orbitals: 0.11 0.48 0.32 0.17 0.37 0.05 0.03 0.39 0.15 0.00 -------------------------------------------------------------------------------------------- ATOM# 22H : 0.00 13.28 2.78 2.04 6.04 0.00 0.09 -11.41 6.16 0.02 s orbitals: 0.00 13.23 2.40 2.01 6.06 0.00 0.00 -11.44 6.16 0.00 p orbitals: 0.00 0.05 0.38 0.03 -0.02 0.00 0.09 0.03 0.00 0.02 -------------------------------------------------------------------------------------------- ATOM# 23H : 0.00 13.28 2.78 2.04 6.04 0.00 0.09 -11.41 6.16 0.02 s orbitals: 0.00 13.23 2.40 2.01 6.06 0.00 0.00 -11.44 6.16 0.00 p orbitals: 0.00 0.05 0.38 0.03 -0.02 0.00 0.09 0.03 0.00 0.02 -------------------------------------------------------------------------------------------- ATOM# 24H : 0.07 1.09 1.74 0.03 1.39 0.02 0.00 2.72 -2.47 0.01 s orbitals: 0.00 0.81 1.72 0.05 1.41 0.00 0.00 2.66 -2.46 0.00 p orbitals: 0.07 0.28 0.02 -0.01 -0.02 0.02 0.00 0.06 -0.01 0.01 -------------------------------------------------------------------------------------------- ATOM# 25H : 0.07 1.09 1.74 0.03 1.39 0.02 0.00 2.72 -2.47 0.01 s orbitals: 0.00 0.81 1.72 0.05 1.41 0.00 0.00 2.66 -2.46 0.00 p orbitals: 0.07 0.28 0.02 -0.01 -0.02 0.02 0.00 0.06 -0.01 0.01 -------------------------------------------------------------------------------------------- ATTENTION! The norm of MO# 123 deviates from 1 by 0.27 % Alpha MO: 121 122 123 124 125 126 127 128 129 130 LUMO+43 LUMO+44 LUMO+45 LUMO+46 LUMO+47 LUMO+48 LUMO+49 LUMO+50 LUMO+51 LUMO+52 Energy(eV): 9.31 9.84 10.06 10.10 10.23 10.33 10.47 10.56 10.83 11.50 Symmetry: a1 b2 b2 a1 a2 b1 b2 a1 b2 b1 ============================================================================================ ATOM# 1Ru: 10.48 2.22 17.37 20.59 10.30 17.35 8.31 -7.37 12.15 9.43 s orbitals: -5.40 0.00 0.00 9.35 0.00 0.00 0.00 -4.47 0.00 0.00 p orbitals: 11.58 -1.38 4.37 11.75 0.00 -14.07 3.26 -3.38 11.53 10.49 d orbitals: 4.30 3.60 13.00 -0.51 10.30 31.41 5.05 0.48 0.62 -1.07 -------------------------------------------------------------------------------------------- ATOM# 2Cl: 0.19 9.35 11.97 13.05 0.56 20.17 -0.01 20.22 0.34 18.82 s orbitals: 0.27 0.00 0.00 0.43 0.00 -0.17 0.00 -0.08 0.00 0.00 p orbitals: -0.40 9.02 10.72 11.10 -0.27 16.16 -0.03 19.57 0.09 18.23 d orbitals: 0.32 0.33 1.25 1.51 0.83 4.18 0.02 0.72 0.25 0.60 -------------------------------------------------------------------------------------------- ATOM# 3Cl: 0.19 9.35 11.97 13.05 0.56 20.17 -0.01 20.22 0.34 18.82 s orbitals: 0.27 0.00 0.00 0.43 0.00 -0.17 0.00 -0.08 0.00 0.00 p orbitals: -0.40 9.02 10.72 11.10 -0.27 16.16 -0.03 19.57 0.09 18.23 d orbitals: 0.32 0.33 1.25 1.51 0.83 4.18 0.02 0.72 0.25 0.60 -------------------------------------------------------------------------------------------- ATOM# 4N : 5.29 2.56 1.51 9.64 8.65 12.12 17.09 6.50 -0.63 0.74 s orbitals: 0.91 -1.49 -5.23 -0.55 0.00 0.00 1.30 5.38 -0.34 0.00 p orbitals: 4.38 3.99 6.70 10.15 8.52 11.96 15.37 1.12 -0.31 0.56 d orbitals: 0.00 0.06 0.04 0.04 0.13 0.16 0.43 0.00 0.02 0.18 -------------------------------------------------------------------------------------------- ATOM# 5N : 5.29 2.56 1.51 9.64 8.65 12.12 17.09 6.50 -0.63 0.74 s orbitals: 0.91 -1.49 -5.23 -0.55 0.00 0.00 1.30 5.38 -0.34 0.00 p orbitals: 4.38 3.99 6.70 10.15 8.52 11.96 15.37 1.12 -0.31 0.56 d orbitals: 0.00 0.06 0.04 0.04 0.13 0.16 0.43 0.00 0.02 0.18 -------------------------------------------------------------------------------------------- ATOM# 6H : 0.19 4.71 0.51 1.52 0.23 0.03 20.19 -1.27 0.00 0.41 s orbitals: 0.21 4.84 0.55 1.56 0.00 0.00 20.58 -1.27 -0.02 0.00 p orbitals: -0.02 -0.13 -0.04 -0.04 0.23 0.03 -0.39 0.01 0.02 0.41 -------------------------------------------------------------------------------------------- ATOM# 7H : 0.19 4.71 0.51 1.52 0.23 0.03 20.19 -1.27 0.00 0.41 s orbitals: 0.21 4.84 0.55 1.56 0.00 0.00 20.58 -1.27 -0.02 0.00 p orbitals: -0.02 -0.13 -0.04 -0.04 0.23 0.03 -0.39 0.01 0.02 0.41 -------------------------------------------------------------------------------------------- ATOM# 8H : -0.01 -0.57 -1.54 -0.38 4.20 -1.76 1.73 -1.33 -0.29 3.04 s orbitals: 0.00 -0.70 -1.60 -0.37 4.17 -1.87 1.55 -1.31 -0.31 2.87 p orbitals: 0.00 0.13 0.06 -0.01 0.02 0.11 0.19 -0.02 0.02 0.17 -------------------------------------------------------------------------------------------- ATOM# 9H : -0.01 -0.57 -1.54 -0.38 4.20 -1.76 1.73 -1.33 -0.29 3.04 s orbitals: 0.00 -0.70 -1.60 -0.37 4.17 -1.87 1.55 -1.31 -0.31 2.87 p orbitals: 0.00 0.13 0.06 -0.01 0.02 0.11 0.19 -0.02 0.02 0.17 -------------------------------------------------------------------------------------------- ATOM# 10H : -0.01 -0.57 -1.54 -0.38 4.20 -1.76 1.73 -1.33 -0.29 3.04 s orbitals: 0.00 -0.70 -1.60 -0.37 4.17 -1.87 1.55 -1.31 -0.31 2.87 p orbitals: 0.00 0.13 0.06 -0.01 0.02 0.11 0.19 -0.02 0.02 0.17 -------------------------------------------------------------------------------------------- ATOM# 11H : -0.01 -0.57 -1.54 -0.38 4.20 -1.76 1.73 -1.33 -0.29 3.04 s orbitals: 0.00 -0.70 -1.60 -0.37 4.17 -1.87 1.55 -1.31 -0.31 2.87 p orbitals: 0.00 0.13 0.06 -0.01 0.02 0.11 0.19 -0.02 0.02 0.17 -------------------------------------------------------------------------------------------- ATOM# 12N : -7.31 1.82 6.37 -1.55 -2.68 3.57 0.43 7.69 7.72 17.79 s orbitals: 1.14 3.88 5.73 1.59 0.00 0.00 0.31 5.47 2.03 0.00 p orbitals: -8.79 -2.16 0.63 -3.28 -2.72 3.53 0.07 2.06 5.54 17.75 d orbitals: 0.33 0.10 0.01 0.14 0.04 0.04 0.05 0.15 0.14 0.04 -------------------------------------------------------------------------------------------- ATOM# 13N : -7.31 1.82 6.37 -1.55 -2.68 3.57 0.43 7.69 7.72 17.79 s orbitals: 1.14 3.88 5.73 1.59 0.00 0.00 0.31 5.47 2.03 0.00 p orbitals: -8.79 -2.16 0.63 -3.28 -2.72 3.53 0.07 2.06 5.54 17.75 d orbitals: 0.33 0.10 0.01 0.14 0.04 0.04 0.05 0.15 0.14 0.04 -------------------------------------------------------------------------------------------- ATOM# 14H : 8.23 0.97 0.04 -0.85 0.00 0.03 1.03 -1.03 -0.25 0.00 s orbitals: 8.29 1.04 0.03 -1.06 0.00 0.00 1.02 -1.26 -0.53 0.00 p orbitals: -0.06 -0.07 0.00 0.20 0.00 0.03 0.01 0.23 0.28 0.00 -------------------------------------------------------------------------------------------- ATOM# 15H : 8.23 0.97 0.04 -0.85 0.00 0.03 1.03 -1.03 -0.25 0.00 s orbitals: 8.29 1.04 0.03 -1.06 0.00 0.00 1.02 -1.26 -0.53 0.00 p orbitals: -0.06 -0.07 0.00 0.20 0.00 0.03 0.01 0.23 0.28 0.00 -------------------------------------------------------------------------------------------- ATOM# 16C : 28.10 34.79 -6.63 -14.36 1.29 8.58 -1.69 16.12 -6.13 1.86 s orbitals: -1.15 68.18 20.41 -2.61 0.00 0.00 -1.39 1.56 2.44 0.00 p orbitals: 28.04 -33.94 -27.15 -11.92 1.22 8.49 -0.36 14.23 -8.71 1.83 d orbitals: 1.22 0.55 0.12 0.17 0.07 0.09 0.06 0.33 0.14 0.03 -------------------------------------------------------------------------------------------- ATOM# 17C : 28.10 34.79 -6.63 -14.36 1.29 8.58 -1.69 16.12 -6.13 1.86 s orbitals: -1.15 68.18 20.41 -2.61 0.00 0.00 -1.39 1.56 2.44 0.00 p orbitals: 28.04 -33.94 -27.15 -11.92 1.22 8.49 -0.36 14.23 -8.71 1.83 d orbitals: 1.22 0.55 0.12 0.17 0.07 0.09 0.06 0.33 0.14 0.03 -------------------------------------------------------------------------------------------- ATOM# 18C : 7.29 13.11 -9.73 55.15 10.41 0.06 3.94 12.64 25.66 -0.50 s orbitals: -0.32 -17.02 -34.06 30.82 0.00 0.00 1.41 2.32 -3.72 0.00 p orbitals: 7.44 30.03 23.99 24.22 10.38 0.00 2.52 10.30 29.28 -0.53 d orbitals: 0.17 0.09 0.33 0.11 0.03 0.05 0.01 0.02 0.10 0.03 -------------------------------------------------------------------------------------------- ATOM# 19C : 7.29 13.11 -9.73 55.15 10.41 0.06 3.94 12.64 25.66 -0.50 s orbitals: -0.32 -17.02 -34.06 30.82 0.00 0.00 1.41 2.32 -3.72 0.00 p orbitals: 7.44 30.03 23.99 24.22 10.38 0.00 2.52 10.30 29.28 -0.53 d orbitals: 0.17 0.09 0.33 0.11 0.03 0.05 0.01 0.02 0.10 0.03 -------------------------------------------------------------------------------------------- ATOM# 20C : -1.18 -7.65 28.65 -0.64 17.92 0.24 1.75 -4.59 20.27 0.03 s orbitals: 0.48 -32.60 67.90 5.27 0.00 0.00 1.37 -1.16 0.42 0.00 p orbitals: -1.88 24.91 -39.69 -6.05 17.92 0.22 0.37 -3.51 19.72 -0.01 d orbitals: 0.22 0.04 0.44 0.15 0.00 0.01 0.00 0.08 0.12 0.04 -------------------------------------------------------------------------------------------- ATOM# 21C : -1.18 -7.65 28.65 -0.64 17.92 0.24 1.75 -4.59 20.27 0.03 s orbitals: 0.48 -32.60 67.90 5.27 0.00 0.00 1.37 -1.16 0.42 0.00 p orbitals: -1.88 24.91 -39.69 -6.05 17.92 0.22 0.37 -3.51 19.72 -0.01 d orbitals: 0.22 0.04 0.44 0.15 0.00 0.01 0.00 0.08 0.12 0.04 -------------------------------------------------------------------------------------------- ATOM# 22H : -1.31 -1.81 -3.56 -20.24 0.04 0.05 -0.21 -1.13 -4.92 0.03 s orbitals: -1.32 -1.83 -3.62 -20.20 0.00 0.00 -0.21 -1.18 -4.74 0.00 p orbitals: 0.00 0.02 0.06 -0.04 0.04 0.05 0.00 0.05 -0.18 0.03 -------------------------------------------------------------------------------------------- ATOM# 23H : -1.31 -1.81 -3.56 -20.24 0.04 0.05 -0.21 -1.13 -4.92 0.03 s orbitals: -1.32 -1.83 -3.62 -20.20 0.00 0.00 -0.21 -1.18 -4.74 0.00 p orbitals: 0.00 0.02 0.06 -0.04 0.04 0.05 0.00 0.05 -0.18 0.03 -------------------------------------------------------------------------------------------- ATOM# 24H : 5.29 -7.74 15.40 -1.26 0.03 0.00 -0.14 1.19 2.45 0.02 s orbitals: 5.33 -7.74 15.29 -1.25 0.00 0.00 -0.14 1.17 2.31 0.00 p orbitals: -0.04 0.00 0.11 -0.01 0.03 0.00 0.00 0.02 0.14 0.02 -------------------------------------------------------------------------------------------- ATOM# 25H : 5.29 -7.74 15.40 -1.26 0.03 0.00 -0.14 1.19 2.45 0.02 s orbitals: 5.33 -7.74 15.29 -1.25 0.00 0.00 -0.14 1.17 2.31 0.00 p orbitals: -0.04 0.00 0.11 -0.01 0.03 0.00 0.00 0.02 0.14 0.02 -------------------------------------------------------------------------------------------- Alpha MO: 131 132 133 134 135 136 137 138 139 140 LUMO+53 LUMO+54 LUMO+55 LUMO+56 LUMO+57 LUMO+58 LUMO+59 LUMO+60 LUMO+61 LUMO+62 Energy(eV): 11.54 11.78 11.90 12.04 12.06 12.09 12.17 12.46 12.85 13.07 Symmetry: a1 b2 a1 a2 b2 b1 a1 b2 a2 b2 ============================================================================================ ATOM# 1Ru: 10.15 1.26 4.39 1.49 -16.92 -2.51 23.38 2.55 -2.30 5.04 s orbitals: 1.75 0.00 10.06 0.00 0.00 0.00 16.08 0.00 0.00 0.00 p orbitals: -0.56 0.88 -6.45 0.00 -17.11 1.30 -1.68 1.35 0.00 5.81 d orbitals: 8.96 0.39 0.78 1.49 0.19 -3.82 8.98 1.20 -2.30 -0.77 -------------------------------------------------------------------------------------------- ATOM# 2Cl: 2.73 0.15 8.96 18.13 9.85 34.47 8.56 0.70 35.20 2.56 s orbitals: -0.60 0.00 -0.24 0.00 0.00 0.26 -1.59 0.00 0.00 0.00 p orbitals: 3.15 0.13 8.61 15.76 8.83 33.43 9.89 0.39 34.13 2.40 d orbitals: 0.18 0.02 0.59 2.37 1.02 0.78 0.26 0.31 1.07 0.16 -------------------------------------------------------------------------------------------- ATOM# 3Cl: 2.73 0.15 8.96 18.13 9.85 34.47 8.56 0.70 35.20 2.56 s orbitals: -0.60 0.00 -0.24 0.00 0.00 0.26 -1.59 0.00 0.00 0.00 p orbitals: 3.15 0.13 8.61 15.76 8.83 33.43 9.89 0.39 34.13 2.40 d orbitals: 0.18 0.02 0.59 2.37 1.02 0.78 0.26 0.31 1.07 0.16 -------------------------------------------------------------------------------------------- ATOM# 4N : -0.21 2.37 1.34 3.26 12.05 4.01 0.52 8.56 0.41 4.12 s orbitals: 0.17 1.68 0.01 0.00 0.96 0.00 1.11 3.56 0.00 0.59 p orbitals: -0.42 0.69 1.28 3.26 11.09 3.82 -0.65 4.99 0.34 3.53 d orbitals: 0.04 0.00 0.05 0.00 0.00 0.19 0.07 0.01 0.07 0.01 -------------------------------------------------------------------------------------------- ATOM# 5N : -0.21 2.37 1.34 3.26 12.05 4.01 0.52 8.56 0.41 4.12 s orbitals: 0.17 1.68 0.01 0.00 0.96 0.00 1.11 3.56 0.00 0.59 p orbitals: -0.42 0.69 1.28 3.26 11.09 3.82 -0.65 4.99 0.34 3.53 d orbitals: 0.04 0.00 0.05 0.00 0.00 0.19 0.07 0.01 0.07 0.01 -------------------------------------------------------------------------------------------- ATOM# 6H : 3.47 -0.15 3.48 0.03 0.90 0.01 8.96 -0.04 0.20 0.63 s orbitals: 3.51 -0.13 3.58 0.00 1.01 0.00 9.20 -0.09 0.00 0.65 p orbitals: -0.04 -0.02 -0.09 0.03 -0.11 0.01 -0.24 0.05 0.20 -0.02 -------------------------------------------------------------------------------------------- ATOM# 7H : 3.47 -0.15 3.48 0.03 0.90 0.01 8.96 -0.04 0.20 0.63 s orbitals: 3.51 -0.13 3.58 0.00 1.01 0.00 9.20 -0.09 0.00 0.65 p orbitals: -0.04 -0.02 -0.09 0.03 -0.11 0.01 -0.24 0.05 0.20 -0.02 -------------------------------------------------------------------------------------------- ATOM# 8H : -0.06 -0.29 -0.23 5.19 0.89 3.92 -0.14 -0.56 0.44 2.44 s orbitals: -0.08 -0.29 -0.25 5.31 0.93 3.76 -0.16 -0.52 0.36 2.51 p orbitals: 0.02 0.00 0.02 -0.12 -0.04 0.17 0.02 -0.03 0.08 -0.06 -------------------------------------------------------------------------------------------- ATOM# 9H : -0.06 -0.29 -0.23 5.19 0.89 3.92 -0.14 -0.56 0.44 2.44 s orbitals: -0.08 -0.29 -0.25 5.31 0.93 3.76 -0.16 -0.52 0.36 2.51 p orbitals: 0.02 0.00 0.02 -0.12 -0.04 0.17 0.02 -0.03 0.08 -0.06 -------------------------------------------------------------------------------------------- ATOM# 10H : -0.06 -0.29 -0.23 5.19 0.89 3.92 -0.14 -0.56 0.44 2.44 s orbitals: -0.08 -0.29 -0.25 5.31 0.93 3.76 -0.16 -0.52 0.36 2.51 p orbitals: 0.02 0.00 0.02 -0.12 -0.04 0.17 0.02 -0.03 0.08 -0.06 -------------------------------------------------------------------------------------------- ATOM# 11H : -0.06 -0.29 -0.23 5.19 0.89 3.92 -0.14